Hi all. Well, I have a question on the usage of g_energy.
I'm simulationg a really small test molecule, CF4. No problems with parameter, even nmol flag was used. My question(s) is a bit of usage or interpretation. The intermolecular energy in the liquid should no be equal to the sum of the LJ, coulomb(SR, coulb(LR) and Disp Correction? And, that correct, shouldn't it be equal also to the potential energy minus bond minus angle bending energies? What am I missing, that is making me have both different? Another question: what exactly is the "coul. recip." standing for? I expected it had to be included in the above sums also, but the high values it yelds would be nonsense. Thanks a lot in advance! Sincerally yours, Jones
_______________________________________________ gmx-users mailing list [email protected] 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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
