[gmx-users] Simulation in vaccum

nur avneet nuravneet at yahoo.co.in
Wed Nov 22 05:08:44 CET 2006

Dear ALL
 when we simulate in vaccum, first we do steepest descent, then conj, then md in vac. 
 I want to know that, Do we use periodic boundary conditions here..and also if we dont specify anything about pbc in mdp file wht does gromacs take it as...
 Also please tell me, is their any particular value of emtol in mdp files of steep and cg, that we should use... I use emtol=1000 in the steep file, and then when i do cg i keep it 100, 50, 10, 8, 2 step by step.
 Find out what India is talking about on  - Yahoo! Answers India 
 Send FREE SMS to your friend's mobile from Yahoo! Messenger Version 8. Get it NOW
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20061122/957b3197/attachment.html>

More information about the gromacs.org_gmx-users mailing list