Adk44: Created page with "= Compiling DMAGMIN = DMAGMIN can only be compiled using cmake. I do not plan to add a target to the makefile. Steps to compile # Get DMACRYS and place it in svn. There are s..."

2019-05-10T17:17:01Z

Created page with "= Compiling DMAGMIN = DMAGMIN can only be compiled using cmake. I do not plan to add a target to the makefile. Steps to compile # Get DMACRYS and place it in svn. There are s..."

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= Compiling DMAGMIN =
DMAGMIN can only be compiled using cmake. I do not plan to add a target to the makefile.

Steps to compile
# Get DMACRYS and place it in svn. There are several version around, not all have the necessary modifications. (for the modifications see [[DMACRYS_interface]]
# Build GMIN using cmake and enable WITH_DMACRYS, see [[Compiling GMIN using CMAKE]].
# Alternatively, to get all the python functionality and use it with PYGMIN (recommended), compile with WITH_PYTHON enabled. See [Python interface for GMIN/OPTIM]

= Running DMAGMIN ==
The main dmacrys input file is a .dmain file. It is created using a combination of NEIGHCRYS, gaussian and GDMA. I don't go into details how to create one.

The following steps have to be performed to run it in DMAGMIN:
# rename the .dmain file to data
# add DMACRYS in the first line
# remove the SYMM line
# add a STOP driectly before STAR PLUTO
# add all GMIN options before the DMACRYS section (similar to CHARMM interface)

= Available keywords =
To be written. Most of the functionality is only available in the Python interface which runs at the same speed but is more flexible.

DMA_RANDOMSTART
DMACRYS_RANDOMSTART
DMA_EXPAND
DMACRYS_EXPAND
DMA_LSTEP

DMAGMIN setup - Revision history

Adk44: Created page with "= Compiling DMAGMIN = DMAGMIN can only be compiled using cmake. I do not plan to add a target to the makefile. Steps to compile # Get DMACRYS and place it in svn. There are s..."