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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