Re: TIP4 water model NAMD

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Wed Nov 26 2008 - 20:39:05 CST

Hi Mehdi,
TIP4P water can be used with the CVS version of namd; I'll send you
instructions off list. While it seems to be working properly I'm keeping
it labeled experimental until we get final approval from Prof. Jeffry
Madura, who volunteered to do some testing (and is rather familiar with
the model). In the meantime, I'm not responsible if a dingo eats your
research because you used it.
Best,
Peter

Mehdi Bagheri-Hamaneh wrote:
> Thanks very much for the reply. I have two questions:
>
> 1) What force field should I use with TIP4?
> 2) Is possible to use TIP4 in NAMD with the CHARMM force field? I want
> to give it try if possible.
>
> Yours,
>
> Mehdi
>
> ----- Original Message -----
> From: Axel Kohlmeyer <akohlmey_at_cmm.chem.upenn.edu>
> Date: Wednesday, November 26, 2008 12:23 pm
> Subject: Re: namd-l: TIP4 water model NAMD
> To: Mehdi Bagheri-Hamaneh <mehdi.bagheri-hamaneh_at_case.edu>
> Cc: namd-l_at_ks.uiuc.edu
>
>
>> mehdi,
>>
>> you should not do this.
>> CHARMM has been parameterized for its own version of TIP3P
>> and using a different water potential would break the delicate
>> balance of parameters wrt solvation.
>>
>> cheers,
>> axel.
>>
>> On 11/26/08, Mehdi Bagheri-Hamaneh <mehdi.bagheri-
>> hamaneh_at_case.edu> wrote:
>>
>>> Hi all,
>>>
>>> How can I use TIP4 water model in NAMD in conjunction with CHARMM
>>> force field? I appreciate your help very much.
>>>
>>> Yours,
>>>
>>> Mehdi
>>>
>>>
>>>
>> --
>>
>>
> =======================================================================
>
>> Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu
>> http://www.cmm.upenn.edu Center for Molecular Modeling --
>> University of Pennsylvania
>> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-
>> 6323tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-
>> 898-5425
>>
>>
> =======================================================================
>
>> If you make something idiot-proof, the universe creates a better
>> idiot.
>>
>>

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