Daniel Cheong wrote:
well... the bonded energies are the same, but the 1-4 and nonbonded
interactions are different, especially the coulomb-sr energy. I am
using a direct summation method with no cutoffs to calculate the
electrostatic energy. But the method is consistent between the runs.
So that shouldn't matter should it?
Your observations are inconsistent. 1-4 interactions should be just as
reproducible as bonded ones, since they too depend only on the topology
and configuration. If the other non-bonded interactions aren't
reproduced then I can only suppose you are also changing your cut-offs,
or neighbour list generation frequency or some such. Use diff on your
.mdp files. Use mdrun -rerun.
Mark
_______________________________________________
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
