Hi all, <br>Thanks for the response to Mr.Justin and Mr.Chris<br>I calculated the sigma and epsilon values in the way Justin mentioned <br>the values 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>Then in First step of procedure, suggested that add atom type H from opls_369 to match H expected by pope.itp<br><br> In archives this type of problem posted for pope type of lipids<br> opls_369 H 1 1.008 0.400 A 0.0000e+00 0.0000e+00<br>
Im using POPC type of lipid<br> I want to ask two things<br>1. How can modify H atom type in popc.itp file<br><br>2. Mr. Chris mentioned that Parameters require a double pairs section, how can I mention?<br><br>Pls give me detail explanation <br>
all comments will be appreciated <br>Thanks in advance<br><pre><br></pre>