[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
again.
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
http://www.gromacs.org/pipermail/gmx-users/2006-September/023639.html
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
pope)
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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