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 <[email protected]>: > 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 [email protected]. > -- 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 [email protected].
