[gmx-users] REST2 swapping/exchange implementation in GROMACS
jzg579 at gmail.com
Tue Aug 23 23:02:49 CEST 2016
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)
2016-08-23 13:28 GMT-05:00 shivangi nangia <shivangi.nangia at gmail.com>:
> 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.
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