Thanks, Prof. Spoel. The Enthalpy does make a sudden drop and excluding
that part, the heat capacity values does not differ much with time.
However the values still are far from experimental values ( 7934.66 J/mol
K* compared to ~ 100 *J/mol K). I am using 5.1.1 version, so I cant use the
gmx dos p
Den 2019-07-15 kl. 09:24, skrev Pragati Sharma:
Dear all,
I am simulating a melt of polybutadiene consisting of 60 chains using OPLS
forcefield. After 50 ns of NPT production run, specific heat is calculated
using the command:
*gmx energy -f ener.edr -fluct_props -nmol 60 -driftcorr *
and the
