[gmx-users] multicomponent system- units

Elisabeth katesedate at gmail.com
Fri Apr 8 04:18:04 CEST 2011


Hello everyone,

I have encountered a simple problem. For a homogenous system what g_energy
reports is dependent on the system size and one needs to use -nmol option to
divide energies by number of molecules to obtain per mol values.

I am attempting to extract interaction energies between species in a three
component system. I am puzzled how this can be achieved for such a system.
Say there are 100 solvent, 20 solute A and 10 B molecules.

Thanks!
Regards
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110407/8f03da69/attachment.html>


More information about the gromacs.org_gmx-users mailing list