[gmx-users] REMD Melting Curve

atanu_das samrucu at yahoo.co.in
Tue Mar 4 00:20:47 CET 2014

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.

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