https://github.com/ParmEd/ParmEd/tree/master/examples
Hai Nguyen
> On Dec 12, 2016, at 10:52 AM, Nhai <nhai.qn.gmail.com> wrote:
>
>
> You can make a pull request on parmed github and then Jason will merge to master branch.
>
> Hai
>
>> On Dec 12, 2016, at 10:50 AM, Brian Radak <brian.radak.accts.gmail.com> wrote:
>>
>> Excellent - I can report that all of this works as advertised. Is there a
>> ParmEd script repository for such things or should I just deposit this
>> where CHARMM/NAMD users can find it?
>>
>> Brian
>>
>> On Sun, Dec 11, 2016 at 4:15 PM, Jason Swails <jason.swails.gmail.com>
>> wrote:
>>
>>> On Sun, Dec 11, 2016 at 1:21 PM, Brian Radak <brian.radak.accts.gmail.com>
>>> wrote:
>>>
>>>> So what is the correct syntax for loading RTF and PRM files into a PSF
>>>> object?
>>>>
>>>
>>> import parmed as pmd
>>>
>>> psf = pmd.load_file('your.psf')
>>> psf.load_parameters(pmd.charmm.CharmmParameterSet(...))
>>>
>>> Where ... is a list of topology, parameter, and stream files. File type is
>>> determined from file names (extensions rtf, prm, par, str, and the presence
>>> of par or top if the extension is .inp).
>>>
>>> All the best,
>>> Jason
>>>
>>> --
>>> Jason M. Swails
>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>
>>
>>
>>
>> --
>> Brian Radak
>> Postdoctoral Appointee
>> Leadership Computing Facility
>> Argonne National Laboratory
>>
>> 9700 South Cass Avenue, Bldg. 240
>> Argonne, IL 60439-4854
>> (630) 252-8643
>> brian.radak.anl.gov
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
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Received on Mon Dec 12 2016 - 08:00:04 PST
