Re: [AMBER] error with chamber

From: Crowley, Michael <Michael.Crowley.nrel.gov>
Date: Tue, 3 Apr 2012 14:25:55 -0600

Albert,
Ah, you have multiple param files and you need them all?
Are they used in charmm as:
 read param card name file1.prm
 read param card append name file2.prm
???

If so, then you have some work cut out for you.
We have not implemented the flexibility of multiple topology and multiple
parameter files. You will have to merge them by hand.
Be very very careful about atom types. If you need more info on merging,
let me know.
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 2:21 PM, "Albert" <mailmd2011.gmail.com> wrote:
>thank you very much for your kind reply.
>yes, I have several .prm file, and I am wondering how to specify
>multiple .prm file?
>
>-param par_all22_prot.prm, par_all27_na.prm
>or
>-param par_all22_prot.prm -param par_all27_na.prm
>or
>....
>?
>
>
>thank you very much
>
>
>On 04/03/2012 10:18 PM, Crowley, Michael wrote:
>> You probably have more than one .prm file in your directory, check that,
>> but better would be to not use the * and just spell out the file.
>> Cheers,
>> Mike
>>
>
>
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Received on Tue Apr 03 2012 - 13:30:04 PDT