[gmx-users] Extending MD run
ikass at uq.edu.au
Mon Nov 19 01:51:04 CET 2007
Still I am wondering about the grompp option, 'cause this is what I use
most. You my also say I am invested in this (in CPU time manner).
Justin A. Lemkul wrote:
> Check out:
> I think the tpbconv tool might be of more use in your case. Choose a frame that
> is present in both your .edr and .trr, and specify this time as your restart
> point with the -time option.
> Quoting Itamar Kass <ikass at uq.edu.au>:
>> Hi all,
>> In gromacs if you want to extend your run you can do something like
>> > grompp_d -f md.mdp -c MD1.gro -p mol.top -t rom_MD1.trr -e
>> from_MD1.edr -o for_MD2.tpr
>> Now my question is, what happen if the trr file ends at 400ps and the
>> edr file ends at 399ps? Will it use the trr alone and forget about the
>> edr file?
>> And another one, what it gets from the edr file? After all, the
>> information it needs is position and velocities from the trr file.
>> gmx-users mailing list gmx-users at gromacs.org
>> 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 gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> Justin A. Lemkul
> Graduate Research Assistant
> 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/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/mailing_lists/users.php
More information about the gromacs.org_gmx-users