Thak you, Francois.
As a matter of fact, I did some equilibration at constant volume and
then at NTP.
I tried also without success to reproduce their RESP charges using the
specified basis set.
Regards
Sandro
Sandro L. Fornili
Dipartimento di Tecnologie dell'Informazione
Università degli Studi di Milano
Via Bramante 65, 26013 Crema (CR), Italy
Tel. +39 02-503-30067
Fax +39 02-503-30010
FyD ha scritto:
> 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 Thu Feb 18 2010 - 01:30:02 PST
