[gmx-users] High temperature Simulation
hmkvsri at gmail.com
Mon Oct 17 17:09:39 CEST 2011
I am sorry those were two different questions.. I wanted to know what
this statement actually mean?
"The set pressure should reflect whatever system you are trying to model."
> I don't see the connection to my comment about pressure, but I'll address
> this anyway. There is no temperature during EM. Hence with "gen-vel = no"
> then no velocities are generated. The settings for gen-temp and gen-seed
> are defaults that are assigned when none are provided in the input .mdp
> I seem to recall that a pressure term is written during EM, but it is
> largely meaningless.
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/**
> Support/Mailing_Lists/Search<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 gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists>
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users