[gmx-users] Question about topologies

Mark Abraham mark.abraham at anu.edu.au
Fri Jun 18 12:08:23 CEST 2010

----- Original Message -----
From: Thanasis Koukoulas <koukoulas_th at yahoo.gr>
Date: Friday, June 18, 2010 19:55
Subject: [gmx-users] Question about topologies
To: gmx-users at gromacs.org

| > Hello
> [ atomtypes ]> ;   type      mass    charge    ptype       c6            c12>     CH3     15.035     0.000    A       9.0638e-3      2.5206e-5>     CH2     14.027     0.000    A       5.8108e-3      2.2071e-5>     CS2     14.027     0.000    A       5.8108e-3      2.2071e-5>     OS      15.999     0.000    A       8.8147e-4      4.2477e-7 >     OA      15.999      0.000    A       2.3465e-3      1.7802e-6>     HO       1.008     0.000    A       0.0000e00      0.0000e00 > 
> at atomtypes i can give c6 and c12 values and gromacs will generate the c6ij and c12ij values from the formulas i have chosen with selecting combination rule Am i right????> 
> in my case i gave c6 and c12 as c6i=4*ei*σi^6 and c12i=4*ei*σi^12 and i chose combination rule 1. so gromacs will generate the c6ij and c12ij as c6ij=sqrt(C6iC6j) and c12ij=sqrt(c6i*c12j)> 
> So if in my topology I put [nonbond_params] what happens then? the values from [nonbond_params] c6 and c12 are being replaced by the values gromacs finds from the  equations???> 
> for example> 
> if i have > 
> [nonbond_params] > 
> CH3 CH3 5e-3 6e-5> 
> and gromacs calculates from the [atomtypes] are different lets say (i didnt do the calculation it is an assumption  value) 3e-2 and 3e-5 which values gromacs accepts?> i have read the manual but it isnd clear how this works.

Manual 5.3.3 covers this.


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100618/dbf02d54/attachment.html>

More information about the gromacs.org_gmx-users mailing list