[gmx-users] Potential energy of POPC

Justin A. Lemkul jalemkul at vt.edu
Tue Sep 2 11:46:38 CEST 2008

minnale wrote:
> Hi all,
>   I have done popc simulation for 5ns and calculated potential energy of 
> POPC. The values started from -269000 kj/mol reduced to -272000 kj/mol.
> Could you please tell me
> 1.is it require to extend my simulation from 5ns?

What properties are you interested in?  Potential energy alone cannot dictate 
whether you should stop simulating or not.

> 2. The above mentioned potential energy values whether correct or not?

That depends on what's in your system.  Do you think there is some problem?  The 
magnitude seems reasonable to me for a system of a few hundred lipids.


> Thanks in advance 
> Ebay 
> <http://adworks.rediff.com/cgi-bin/AdWorks/click.cgi/www.rediff.com/signature-default.htm/1050715198@Middle5/2401775_2394076/2397136/1?PARTNER=3&OAS_QUERY=null>
> ------------------------------------------------------------------------
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list