On 6/10/12 7:46 AM, Shima Arasteh wrote:
Dear gmx users,
If i want to simulate the system in Temperature=323 k , am I supposed to change
the ref-t or gen-t in NVT file?
Both. The gen_temp parameter generates the velocities according to a Maxwell
distribution. The ref_t parameter is what the thermostat tries to maintain. If
you generate velocities at some temperature other than what you're trying to
equilibrate, the thermostat may have trouble and the simulation may crash.
Perhaps you'd get lucky, but there's no reason to risk it by doing something
nonsensical.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
