Difference between revisions of "Conversion between different data file formats"

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import>Em427
import>Msb50
 
(3 intermediate revisions by 2 users not shown)
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xyz -> inpcrd
  
xyz -> inpcrd
   
−
awk '{printf("%.7f %.7f %.7f "), $1, $2, $3} {getline} {printf("%.7f %.7f %.7f\n"), $1, $2, $3}' input.xyz > input.inpcrd
 +
awk '{printf("%12.7f %11.7f %11.7f "), $1, $2, $3} {getline} {printf("%11.7f %11.7f %11.7f\n"), $1, $2, $3}' input.xyz > input.inpcrd
   
 
==== For [[AMBER]] and [[CHARMM]] ====
  
==== For [[AMBER]] and [[CHARMM]] ====
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tail +2 input.crd > tmp
  
tail +2 input.crd > tmp
−
awk '{printf"%4s%7d %-4s %4s%5d%12.3f%8.3f%8.3f\n", "ATOM",$1,$4,$3,$2,$5,$6,$7}' tmp > input.pdb
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awk '{printf"%4s%7d %-4s%4s %s%5d%11.3f%8.3f%8.3f\n", "ATOM",$1,$4,$3,"A",$2,$5,$6,$7}' tmp > input.pdb
 
rm tmp
  
rm tmp
   
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rm tmp1 tmp2
  
rm tmp1 tmp2
   
−
Notes:
+
Notes:
  +
 
1. Conversion between .crd and .pdb can be done by [[CHARMM]]- more info can be found on the page for [[converting between '.crd' and '.pdb']]
  
1. Conversion between .crd and .pdb can be done by [[CHARMM]]- more info can be found on the page for [[converting between '.crd' and '.pdb']]
  +
−
2. The same thing can be done by VMD - both for AMBER and CHARMM files.
 +
2. The same thing can be done by [[VMD]] - both for [[AMBER]] and [[CHARMM]] files.
⚫
3. In AMBER package you can find useful program called ''ambpdb''. It can convert many formats and binary output files as well as add some interesting information like hydrogen bonds or salt bridges.
  
  +
  ⚫
3. In [[AMBER]] package you can find useful program called ''ambpdb''. It can convert many formats and binary output files as well as add some interesting information like hydrogen bonds or salt bridges.

Latest revision as of 17:24, 7 October 2008

For AMBER

xyz -> inpcrd 

  awk '{printf("%12.7f %11.7f %11.7f "), $1, $2, $3} {getline} {printf("%11.7f %11.7f %11.7f\n"), $1, $2, $3}' input.xyz > input.inpcrd

For AMBER and CHARMM

crd -> pdb 

  tail +2 input.crd > tmp
  awk '{printf"%4s%7d %-4s%4s %s%5d%11.3f%8.3f%8.3f\n", "ATOM",$1,$4,$3,"A",$2,$5,$6,$7}' tmp > input.pdb
  rm tmp

pdb -> crd 

  awk '{if ($1!="TER" && $1!="END") printf"%5d%5d%4s  %-4s%17.12f%17.12f%17.12f%6s  %-4d\n", $2,$5,$4,$3,$6,$7,$8,"NAME",$5}' input.pdb > tmp1
  wc -l tmp1 | awk '{print $1}'> tmp2
  cat tmp1 tmp2 > input.crd
  rm tmp1 tmp2

Notes:

1. Conversion between .crd and .pdb can be done by CHARMM- more info can be found on the page for converting between '.crd' and '.pdb'

2. The same thing can be done by VMD - both for AMBER and CHARMM files.

3. In AMBER package you can find useful program called ambpdb. It can convert many formats and binary output files as well as add some interesting information like hydrogen bonds or salt bridges.

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