[gmx-users] Questions about implementing REST in GROMACS 4.6.5

[周双艳]

Dear gromacs user:
Recently, I am trying to implement Replica Exchange with Solute Tempering in
GROMACS following the way proposed by  tsuyoshi terakawa(On easy
implementation of a variant of the replica exchange with solute tempering
in GROMACS, J Comput Chem. 2011 May).I have searched in the gmx-users and
found a way to achieve REST in GROMACS. I did this by changing the
ffnonbonded.itp as well as the ffbonded.itp in share/groamcs/top file to
add the scale factor to the force field parameters and then using a script
to generate a set of .top files for each replica.I took a short run to test
this method with ten replicas and during the simulation I keep the
temperature all the same. However,the results showed that the exchange
probability between two neighboring replicas is 1.0,I was so confused.I
also reduced the replicas to 3,however I got the same results as before.Could
anybody give me some suggestions about this question? thanks for you in
advance.