Dear list,
earlier I posted a message on the list about rising energies in md
simulation and I still have not found a solution (see a thread with the
header "incomparable results with files produced with gromacs3.2.1 and
3.3.1"). I observed that the energies rise in any simulation I'm trying,
i.e. any ligand or protein whether simulated in complex or alone. I got
one suggestion that the temperature (entropy) could be the reason for
weird behaviour of the potential energy. I'm simulating at 310K, and I
studied the effect of the temperature and found the following:
-at 50 K the potential energy decreases as it should and as it has done
earlier at 310K
-at 200K the potential energy rises immediately at the beginning, but
after 0.2 ps, the energy decreases below the starting point
-at 250 the potential energy rises and stays high
I would like to simulate the system at body temperature. Any suggestions
how to do that?
Regards,
Sampo
_______________________________________________
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
