CamCASP/PFIT - Revision history

import>Am592: /* Comments */

2010-09-23T11:13:26Z

Comments

← Older revision		Revision as of 11:13, 23 September 2010
Line 12:		Line 12:
	==Comments==		==Comments==
	It looks like PFIT cannot handle two molecules at once. In that case, why does PROCESS have provision for two molecules when creating the PFIT command files?		It looks like PFIT cannot handle two molecules at once. In that case, why does PROCESS have provision for two molecules when creating the PFIT command files?
	* Actually while PFIT does not seem to recognise multiple molecules, it can yet be used to calculate the dispersion coefficient (<math>C_6</math> only) between any quartet of sites. This, in effect, allows dispersion coefficients between any number of molecules to be calculated.		* Actually while PFIT does not seem to recognise multiple molecules, it can yet be used to calculate the dispersion coefficient (<math>C_6</math> only) between any quartet of sites. This, in effect, allows dispersion coefficients between sites from any number of molecules to be calculated.
	* However, if sites from multiple molecules are present (via the SITES command), the resulting assessment of the polarizabilities using the point-to-point polarizabilities is nonsense as is the total <math>C_6</math> coefficient (which will be calculated assuming each site interacts with every other).		* However, if sites from multiple molecules are present (via the SITES command), the resulting assessment of the polarizabilities using the point-to-point polarizabilities is nonsense as is the total <math>C_6</math> coefficient (which will be calculated assuming each site interacts with every other).
	* CAUTION: If sites from multiple molecules are present, they '''must''' all have different names. This is true even if the sites belong to the same kind of molecule. For example, for H2 with H2, the four H atoms should have distinct labels (H1A,H2A, H1B, H2B). If not, even the dispersion coefficients between quartets of sites will be wrong.		* CAUTION: If sites from multiple molecules are present, they '''must''' all have different names. This is true even if the sites belong to the same kind of molecule. For example, for H2 with H2, the four H atoms should have distinct labels (H1A,H2A, H1B, H2B). If not, even the dispersion coefficients between quartets of sites will be wrong.

import>Am592: /* Comments */

2010-09-23T11:01:07Z

Comments

← Older revision		Revision as of 11:01, 23 September 2010
Line 13:		Line 13:
	It looks like PFIT cannot handle two molecules at once. In that case, why does PROCESS have provision for two molecules when creating the PFIT command files?		It looks like PFIT cannot handle two molecules at once. In that case, why does PROCESS have provision for two molecules when creating the PFIT command files?
	* Actually while PFIT does not seem to recognise multiple molecules, it can yet be used to calculate the dispersion coefficient (<math>C_6</math> only) between any quartet of sites. This, in effect, allows dispersion coefficients between any number of molecules to be calculated.		* Actually while PFIT does not seem to recognise multiple molecules, it can yet be used to calculate the dispersion coefficient (<math>C_6</math> only) between any quartet of sites. This, in effect, allows dispersion coefficients between any number of molecules to be calculated.
	* However, if sites from multiple molecules are present (via the SITES command), the resulting assessment of the polarizabilities using the point-to-point polarizabilities is nonsense as is the total <math>C_6</math> coefficient (which will be calculated assuming each site interacts with every other).		* However, if sites from multiple molecules are present (via the SITES command), the resulting assessment of the polarizabilities using the point-to-point polarizabilities is nonsense as is the total <math>C_6</math> coefficient (which will be calculated assuming each site interacts with every other).
			* CAUTION: If sites from multiple molecules are present, they '''must''' all have different names. This is true even if the sites belong to the same kind of molecule. For example, for H2 with H2, the four H atoms should have distinct labels (H1A,H2A, H1B, H2B). If not, even the dispersion coefficients between quartets of sites will be wrong.

	==Assessing Models==		==Assessing Models==

import>Am592: /* PFIT : Purpose */

2010-09-23T10:56:22Z

PFIT : Purpose

← Older revision		Revision as of 10:56, 23 September 2010
Line 9:		Line 9:
	** Local and non-local models.		** Local and non-local models.
	** Now not so relevant (though may still be useful) as the CASIMIR program does this and more.		** Now not so relevant (though may still be useful) as the CASIMIR program does this and more.

			==Comments==
			It looks like PFIT cannot handle two molecules at once. In that case, why does PROCESS have provision for two molecules when creating the PFIT command files?
			* Actually while PFIT does not seem to recognise multiple molecules, it can yet be used to calculate the dispersion coefficient (<math>C_6</math> only) between any quartet of sites. This, in effect, allows dispersion coefficients between any number of molecules to be calculated.
			* However, if sites from multiple molecules are present (via the SITES command), the resulting assessment of the polarizabilities using the point-to-point polarizabilities is nonsense as is the total <math>C_6</math> coefficient (which will be calculated assuming each site interacts with every other).

	==Assessing Models==		==Assessing Models==

import>Am592: /* Non-Local Models */

2010-09-23T10:21:33Z

Non-Local Models

← Older revision		Revision as of 10:21, 23 September 2010
Line 500:		Line 500:
	</pre>		</pre>

	Notice all the NANs? How can these be ~~surpressed~~? Seems like PFIT wants to compare the polarizabilities to the point-to-point polarizabilities which are not required and have not been specified.		Notice all the NANs? How can these be suppressed? Seems like PFIT wants to compare the polarizabilities to the point-to-point polarizabilities which are not required and have not been specified.

			The NANs can be avoided by giving PFIT the point-to-point polarizability file. The PFIT manual says that polarizabilities are assessed (using the p2p pols) even if the FIX command is used. So use the following line near the start of the PFIT file:
			Data OUT/H2_daTZ_lim2.0_4.0_p2000_f11.p2p

import>Am592: /* Non-Local Models */

2010-09-22T21:58:58Z

Non-Local Models

Show changes

import>Am592: /* Local Models */

2010-09-22T21:48:40Z

Local Models

← Older revision		Revision as of 21:48, 22 September 2010
Line 11:		Line 11:

	==Assessing Models==		==Assessing Models==
	===Local Models===		===Non-Local Models===
	The PROCESS command file to produce the PFIT command file that follows:		The PROCESS command file to produce the PFIT command file that follows:
	<pre>		<pre>

import>Am592: /* Local Models */

2010-09-22T21:20:03Z

Local Models

@@ Line 12: / Line 12: @@
 ==Assessing Models==
 ===Local Models===
 <pre>

import>Am592: /* Local Models */

2010-09-22T19:48:03Z

Local Models

@@ Line 22: / Line 22: @@
  End
- Data H2_daTZ_000.p2p
+ Data H2_daTZ_000.p2p      ! Point-to-point pols for this frequency only
- #include H2_daTZ.sites
+ #include H2_daTZ.sites    ! Sites of this molecule
- #include H2_daTZ.axes
+ #include H2_daTZ.axes     ! Axis file
  Polarizabilities
@@ Line 49: / Line 49: @@
  End
  Fix
@@ Line 93: / Line 94: @@
  Finish
 </pre>
 ===Non-Local Models===

import>Am592: /* PFIT : Purpose */

2010-09-22T19:37:47Z

PFIT : Purpose

← Older revision		Revision as of 19:37, 22 September 2010
Line 9:		Line 9:
	** Local and non-local models.		** Local and non-local models.
	** Now not so relevant (though may still be useful) as the CASIMIR program does this and more.		** Now not so relevant (though may still be useful) as the CASIMIR program does this and more.

			==Assessing Models==
			===Local Models===
			<pre>

			Allocate
			points 2000
			batches 1
			rank 1
			sites 4
			parameters 32
			End

			Data H2_daTZ_000.p2p

			#include H2_daTZ.sites
			#include H2_daTZ.axes

			Polarizabilities
			H1 H1 00 00 = H1_H1_00_00_A
			H1 H1 00 10 = H1_H1_00_10_A
			H1 H1 10 10 = H1_H1_10_10_A
			H1 H1 11c 11c = H1_H1_11c_11c_A
			H1 H1 11s 11s = H1_H1_11s_11s_A

			H1 H2 00 00 = H1_H2_00_00_A
			H1 H2 00 10 = H1_H2_00_10_A
			H1 H2 10 00 = H1_H2_10_00_A
			H1 H2 10 10 = H1_H2_10_10_A
			H1 H2 11c 11c = H1_H2_11c_11c_A
			H1 H2 11s 11s = H1_H2_11s_11s_A


			H2 H2 00 00 = H2_H2_00_00_A
			H2 H2 00 10 = H2_H2_00_10_A
			H2 H2 10 10 = H2_H2_10_10_A
			H2 H2 11c 11c = H2_H2_11c_11c_A
			H2 H2 11s 11s = H2_H2_11s_11s_A

			End
			Frequencies 0 omega0 0.5

			Fix
			H1_H1_00_00_A +++
			0.00045175
			H1_H1_00_10_A +++
			0.00049875
			H1_H1_10_10_A +++
			2.02890222
			H1_H1_11c_11c_A +++
			1.55715064
			H1_H1_11s_11s_A +++
			1.55715064
			H1_H2_00_00_A +++
			-0.00045175
			H1_H2_00_10_A +++
			0.00050214
			H1_H2_10_00_A +++
			-0.00049877
			H1_H2_10_10_A +++
			1.42282188
			H1_H2_11c_11c_A +++
			0.95223742
			H1_H2_11s_11s_A +++
			0.95223742
			H2_H2_00_00_A +++
			0.00045175
			H2_H2_00_10_A +++
			-0.00050211
			H2_H2_10_10_A +++
			2.02889987
			H2_H2_11c_11c_A +++
			1.55715064
			H2_H2_11s_11s_A +++
			1.55715064
			End
			Start

			Print parameters total
			Print Total Origin 0.0 0.0 0.0


			Finish
			</pre>
			===Non-Local Models===

import>Am592 at 18:39, 22 September 2010

2010-09-22T18:39:13Z

New page

[[ CamCASP ]] => PFIT

=PFIT : Purpose=
* Refining local polarizability models against point-to-point polarizabilities calculated with the FDDS (using CamCASP).
** Local polarizabilty models only.
* Assessing polarizability models against the point-to-point polarizabilities.
** Local and non-local models.
* Calculate molecular and distributed <math>C_6</math> coefficients.
** Local and non-local models.
** Now not so relevant (though may still be useful) as the CASIMIR program does this and more.