[gmx-users] Re: Selecting the temperature distribution

bharat gupta bharat.85.monu at gmail.com
Tue Apr 23 10:12:48 CEST 2013

Dear gmx users,

I am planning to run REMD for a peptide (406 atoms )+ solvent system
(27639). The temperature range I selected is from 300 to 500. I want to
select appropriate temp. for 56 replicas. I randomly chose some temp
distribution and the exchange probabilities was 0.0. I know that we can use
the formula  Ti=T0*ek*i, but what is the value for i and K here ??


More information about the gromacs.org_gmx-users mailing list