[gmx-developers] Single Point Energy Calculation

Ilya Chorny ichorny at gmail.com
Tue Jul 14 18:10:08 CEST 2009

I want to write an analysis script that calculates a single point energy
without invoking mdrun. Since, the tpr file contains all the FF and topology
information, is there a function that I can pass the TPR information to that
will return the total PE of the system?



Ilya Chorny Ph.D.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20090714/adccaad9/attachment.html>

More information about the gromacs.org_gmx-developers mailing list