[gmx-users] temperature problem

[Justin Lemkul]

If you want to ask an unrelated question, please start a new thread rather than 
derailing an old one.

On 6/24/15 2:02 AM, Lovika Moudgil wrote:
> 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 !!!!!!!
>

If the interactions are just according to combination rules, you don't need to 
do anything.

-Justin

>
> 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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>>
>>

-- 
==================================================

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

==================================================