[gmx-users] Density question

teklebrh at ualberta.ca teklebrh at ualberta.ca
Mon May 24 06:46:10 CEST 2010

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


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