[gmx-users] REST2 swapping/exchange implementation in GROMACS

jia jia jzg579 at gmail.com
Tue Aug 23 23:02:49 CEST 2016


Dear SNX:
This is just a suggestion: may be youn can modify the part decide wheather
to take a replic exchange in the
src/kernel/repl_ex.c  ? In v 4.6.5 it is in line ~180-200.
May be use plumed would be a easier way? (I'm currently using solid
templing in plumed hrex version + gromacs 4.6.7)

Cheers
Guang

2016-08-23 13:28 GMT-05:00 shivangi nangia <shivangi.nangia at gmail.com>:

> Hello,
>
> I have a question regarding implementing REST2 in GROMACS as suggested in:
> (
> On easy implementation of a variant of the replica exchange with solute
> tempering in GROMACS, J Comput Chem. 32, 1228-1234, 2010).
>
> How does the gromacs machinery know how to carry out the exchange/swapping?
>
> the -replex probably will generate copies of the system at higher
> temperature which I do not want.
>
>
> Kindly reply.
>
> Thanks in advance.
>
> sxn
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>


More information about the gromacs.org_gmx-users mailing list