[gmx-users] H Atom type modification of POPC and double pair

sudheer babu sudheer.pbm07 at gmail.com
Fri Mar 28 13:01:09 CET 2008

Hi all,
Thanks for the response to Mr.Justin and Mr.Chris
I calculated  the sigma and epsilon values in the way Justin mentioned
the values 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

Then in First step of procedure, suggested that add atom type H from
opls_369 to match H expected by pope.itp

 In archives this type of problem posted for pope type of lipids
  opls_369   H    1   1.008  0.400     A     0.0000e+00   0.0000e+00
 Im using POPC type of lipid
 I want to ask two things
1.  How can 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
all comments will be appreciated
Thanks in advance
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