How to get the right density of a methane system

From: Monika Madhavi (
Date: Fri Aug 11 2017 - 21:56:51 CDT

Dear all,

I want to simulate a system of liquid methane at 91 K and 1 atm. I used
some opls parameters from literature and converted them to CHARMM and used
for my simulation. Initially I heated the system in NVT and then performed
NPT. The system equillibriates but the density of methane after
equillibration is higher than the experimental values. What could be the
problem, the force field? or are there any special techniques to get the
right density of a system. I am using NAMD with CHARMM for my simulations.

Thanks in advance.

W.A.Monika Madhavi
Lecturer (Probation),
Department of Physics,
University of Colombo.

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