Dear Gromacs Users,
I run an MD simulation of a pure solvent and found out that the
density of the solvent deviated a little bit from the actual
experimental data.
MD density is 880g/ml and the experimental data is 866g/ml. Is this
reasonable for toluene solvent molecules.
I have a hard time of lowering the density to the experimental value.
I am using ff53a6 gromos force field with rlist=rvwd=rcoulomb=0.9nm.
Is there any advice on this or it is OK.
Thank you
Rob
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