[gmx-users] REMD Melting Curve
David van der Spoel
spoel at xray.bmc.uu.se
Tue Mar 4 07:46:50 CET 2014
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.
What kind of values? You get one fraction folded per replica, right?
Did you succesfully run the demux.pl?
> View this message in context: http://gromacs.5086.x6.nabble.com/REMD-Melting-Curve-tp5014920.html
> Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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