Re: [AMBER] error with chamber

From: Crowley, Michael <Michael.Crowley.nrel.gov>
Date: Tue, 3 Apr 2012 14:47:27 -0600

Albert,
I took this off line to not crowd the amber list with these details.
Mike

-- 
Michael F. Crowley, Ph.D.
Principal Scientist, Biomolecular Sciences Division
National Renewable Energy Laboratory
1617 Cole Blvd.
Golden, CO 80401
303-384-6345 office
303-887-0149 cell
On 4/3/12 2:39 PM, "Albert" <mailmd2011.gmail.com> wrote:
>Hi Mike:
>   thanks a lot for kind advices.
>   yes, there are also several .top file.
>
>best
>
>
>
>On 04/03/2012 10:35 PM, Crowley, Michael wrote:
>> Albert,
>> Try doing the merge, merging each section (bonds, angles, ...) of each
>> file into one file.
>> Once that is done, try running charmm with the new parameter file
>>instead
>> of multiple files, making sure the energies match (even better check the
>> forces using coor force/write coor). If the match is good, then you can
>> write out a new psf for the new parameter file to use in chamber.
>> Are there multiple topology files also (I noticed *.top in your
>>command)?
>> Mike
>>
>
>
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Received on Tue Apr 03 2012 - 14:00:04 PDT
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