Hi all, <br>Two days back I posted this question, no one replied thats why I am posting again. <br>I wanted to use OPLS-AA/L force field for POPC and Protein<br>1.I calculated the sigma and epsilon values as the way Mr.Justin mentioned , the values I got are<br>
;name name charge mass charge ptype sigma epsilon<br>
LO LO 1 15.9994 0.000 A 0.295999914 0.878694594 ;carbonyl O, OPLS<br> LOM LOM 1 15.9994 0.000 A 0.295999914 0.878694594 ;carboxyl O, OPLS<br> LNL LNL 1 14.0067 0.000 A 3.35300e-03 3.95100e-06 ;Nitrogen, OPLS<br>
<br>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<br><a href="http://www.gromacs.org/pipermail/gmx-users/2006-September/023639.html">http://www.gromacs.org/pipermail/gmx-users/2006-September/023639.html</a><br>
In archives H atom type adding problem posted for pope type of lipids<br>
opls_369 H 1 1.008 0.400 A 0.0000e+00 0.0000e+00 (for pope)<br>
Im using POPC type of lipid<br> I want to ask two things<br>1. How can I modify H atom type in popc.itp file<br>2. Mr. Chris mentioned that Parameters require a double pairs section, how can I mention?<br><br>Pls give me detail explanation, Eagerly waiting for reply <br>
all comments will be appreciated
<br>Thanks in advance<br><br><br>