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
Universit� 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
