On 2014-03-04 00:20, atanu_das wrote:
Dear Gromacs users, I have performed a REMD simulation with 12 replicas exponentially spaced between 260-420K. However, when I applied g_kinetics program to generate the melting curve, I got 161 values starting from 260K to 420K having the folded fraction reported at each temperature. My question is if I am applying 12 replicas exponentially spaced in the temperature range chosen, how could I get 161 values? Am I doing something wrong? Does g_kinetics in GROMACS use any smoothing function to generate the intermediate temperature and folded fraction values? Please suggest/advise. Atanu
What kind of values? You get one fraction folded per replica, right? Did you succesfully run the demux.pl?
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