[gmx-users] MD of methanol

Adriano Santana Sanchez adriano.santanasanchez at kaust.edu.sa
Tue Feb 20 07:52:33 CET 2018


I am trying to run energy minimization of a methanol molecule.

I have a .pdb file of a single MeOH molecule and a  methanol.itp
file with parameters for the OPLSAA force field.

I have added an entry for this '.itp' into 'aminoacids.rtp' putting [atoms]

I can create a topology file this way but the simulations are unstable.
What am I missing?.



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