Dear Sandro,
I did not look specifically to your problem. However, three remarks:
- we generated various box of solvents and from what I remember we
started by constant volume & then switch to constant pressure
equilibration.
- if I remember several vdW parameter sets are available for chlorine
in this paper; right ?
- finally we tried to reproduce the charges published in this paper
WITHOUT success.
regards, Francois
> I would like to use CCl4 as a solvent in simulations to be done with
> Amber10 package. I am trying the Fox-Kollman model ( jpcb 102 (1998)
> 8070). Simulating a system of 343 ccl4 molecules (approximately the
> size used in that paper) I obtain, after 10 ns, a density value of ca.
> 1.8, quite larger than the experimental value of 1.594.
>
> I am wondering if somebody had the same problem. I attach a file with
> the frcmod, prmtop, prmcrd and mdin info I used in my simulation (the
> md.in file refers to a small piece of that simulations).
>
> I should be very grateful if someone could answer to my question
>
> Sandro
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Received on Wed Feb 17 2010 - 15:30:05 PST
