[gmx-users] How to modify H atom type from opls_369 to match H expected by popc.itp

sudheer babu sudheer.pbm07 at gmail.com
Mon Mar 31 06:46:47 CEST 2008

Hi all,
Two days back I posted this question, no one replied thats why I am posting
I wanted to use OPLS-AA/L force field for POPC and Protein
1.I calculated  the sigma and epsilon values as the way Mr.Justin mentioned
, the values I got are
 ;name   name   charge     mass   charge   ptype    sigma           epsilon
  LO      LO         1        15.9994   0.000      A    0.295999914
0.878694594 ;carbonyl O, OPLS
  LOM   LOM      1        15.9994   0.000      A     0.295999914
0.878694594 ;carboxyl O, OPLS
  LNL    LNL        1        14.0067   0.000     A     3.35300e-03
3.95100e-06 ;Nitrogen, OPLS

2. Then in first step of Chris procedure(web link quoted below), wrote that
add atom type H from opls_369 to match H expected by pope.itp
In archives H atom type adding problem posted for pope type of lipids
  opls_369   H    1   1.008  0.400     A     0.0000e+00   0.0000e+00 (for
 Im using POPC type of lipid
 I want to ask two things
1.  How can I  modify H atom type in popc.itp file
2. Mr. Chris mentioned that Parameters require a double pairs section,  how
can I mention?

Pls give me detail explanation, Eagerly  waiting for reply
all comments will be appreciated
Thanks in advance
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