[gmx-developers] Re: gmx-developers Digest, Vol 49, Issue 6

[Berk Hess]

Hi,

You will anyhow have to come up with some interpolation scheme to define
values in between your table points.
When you have this, you can extract table values at constant intervals
and use the normal Gromacs user tables.

Berk.

Catfish SUN wrote:
> Dear Mark,
>
> Thanks for your reply and sorry for not onlines these days.
>
> My tabulated function need a "different" algorithm because:
> 1. I can not get the tabulated values for those very close interaction
> 2. the interval between my tablulated values is not a constant.
>
> Best Regards,
> On Fri, May 9, 2008 at 6:00 PM,  <gmx-developers-request at gromacs.org> wrote:
>   
>>   3. How to add my own force code into gromacs? (Catfish SUN)
>>   4. Re: How to add my own force code into gromacs? (Mark Abraham)
>>
>> ------------------------------
>>
>> Message: 3
>> Date: Fri, 9 May 2008 17:39:29 +0800
>> From: "Catfish SUN" <catfish.hku at gmail.com>
>> Subject: [gmx-developers] How to add my own force code into gromacs?
>> To: gmx-developers at gromacs.org
>> Message-ID:
>>        <82a730d30805090239i7d6bb710od918a4f77cf943e1 at mail.gmail.com>
>> Content-Type: text/plain; charset=UTF-8
>>
>> Dear all,
>>
>> I am developing my own force code and want to add it to gromacs for
>> testing first.
>>
>> the force is developed from statistical anlysis and writen in a
>> tabulated form. It's something like the tabulated function listed in
>> section 6.6 of the mannual except the algorithm is different.
>>
>> Now the question is where should I add my force code into gromacs and
>> how to input the tabulated data so that I can use it in gromacs?
>>
>> Thanks a lot
>>
>>
>> ------------------------------
>>
>> Message: 4
>> Date: Fri, 09 May 2008 19:45:51 +1000
>> From: Mark Abraham <Mark.Abraham at anu.edu.au>
>> Subject: Re: [gmx-developers] How to add my own force code into
>>        gromacs?
>> To: Discussion list for GROMACS development
>>        <gmx-developers at gromacs.org>
>> Message-ID: <48241D4F.6040004 at anu.edu.au>
>> Content-Type: text/plain; charset=UTF-8; format=flowed
>>
>> Catfish SUN wrote:
>>     
>>> Dear all,
>>>
>>> I am developing my own force code and want to add it to gromacs for
>>> testing first.
>>>
>>> the force is developed from statistical anlysis and writen in a
>>> tabulated form. It's something like the tabulated function listed in
>>> section 6.6 of the mannual except the algorithm is different.
>>>
>>> Now the question is where should I add my force code into gromacs and
>>> how to input the tabulated data so that I can use it in gromacs?
>>>       
>> In what sense does your tabulated function need a "different" algorithm?
>>
>> Mark
>>
>>
>> ------------------------------
>>
>> _______________________________________________
>> gmx-developers mailing list
>> gmx-developers at gromacs.org
>> http://www.gromacs.org/mailman/listinfo/gmx-developers
>>
>>
>> End of gmx-developers Digest, Vol 49, Issue 6
>> *********************************************
>>
>>     
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