[gmx-users] temperature problem

[Lovika Moudgil]

Hi everyone ....

I want to ask a question ... Like If I have Metal parameters i.e non-bonded
parameters ...and I want to define its interactions with others .... for
example  a water molecule .....having O and H non-bonded parameters ... Can
I define their interaction by following combination rules for  particular
force field ...Or Some thing more than that needed to be done to define
their interaction in non-bonded file !!!!!!!


Thanks and Regards
Lovika

On Mon, Jun 22, 2015 at 6:16 PM, Lovika Moudgil <lovikamoudgil at gmail.com>
wrote:

> Thanks Justin ....
>
>
> Regrads
> Lovika
>
> On Mon, Jun 22, 2015 at 6:11 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>
>>
>>
>> On 6/22/15 7:55 AM, Lovika Moudgil wrote:
>>
>>> Hi everyone ....
>>>
>>> Can anybody tell from where I will get this tip3p.gro file .......I have
>>> tip4p.gro and tip5p.gro ...but not tip3p.gro !!!!
>>> Error is ::
>>>
>>> *Library file tip3p.gro not found in current dir nor in default
>>> directories.(You can set the directories to search with the GMXLIB path
>>> variable)*
>>>
>>> I am not being able to find this gro file .....
>>>
>>>
>> Use spc216.gro.  Both are 3-point water models; there's no reason for
>> redundancy.
>>
>>
>> -Justin
>>
>> --
>> ==================================================
>>
>> Justin A. Lemkul, Ph.D.
>> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>>
>> Department of Pharmaceutical Sciences
>> School of Pharmacy
>> Health Sciences Facility II, Room 629
>> University of Maryland, Baltimore
>> 20 Penn St.
>> Baltimore, MD 21201
>>
>> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>> http://mackerell.umaryland.edu/~jalemkul
>>
>> ==================================================
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>
>