Thanks for your comment David, after coming back from gym, I realized
that I forgot to revise the group definitions, which were created for a
bigger system. In any case, it looks like ntr=1 + nmr distance restraints
(COM included) can be combined in pmemd.cuda now. This is a very nice
feature included in pmemd.cuda and I am sure people will make use of it.
Best regards,
Ilyas Yildirim, Ph.D.
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On Tue, 7 Apr 2015, David A Case wrote:
> On Tue, Apr 07, 2015, Ilyas Yildirim wrote:
>
>> Restraints will be read from file: rst_10
>> Here are comments from the DISANG input file:
>> # XXXX
>>
>> Error: Atom 1 in following group definition is greater than total #
>> atoms
>> 6087
>>
>> I am not sure what this error message means.
>
> Just in case the message means exactly what it says: how many total
> atoms are in your system?
>
> ...dac
>
>
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Received on Tue Apr 07 2015 - 16:00:02 PDT
