Ok, thanks for your help!
El 22-09-2017 00:16, "Jason Swails" <jason.swails.gmail.com> escribió:
>
>
> On Thu, Sep 21, 2017 at 4:45 PM, David Sáez <davidsaez.udec.cl> wrote:
>
>> Hi Jason, I had some trouble using pmemd.cuda and a prmtop file
>> originated by Parmed.
>>
>> I posted my problem here: http://archive.ambermd.org/201709/0308.html
>>
>> I think it is similar to this question: http://archive.ambermd.org/201
>> 609/0398.html
>>
>> But in my case the hydrogen atom is in a HSD residue, not in a water
>> molecule.
>>
>> Sorry to write directly to you, but could you give some advice?
>>
>
> If a hydrogen is bonded to multiple atoms but is *not* in a rigid water
> molecule (and this is on purpose), then you must either stop using SHAKE or
> stop using pmemd.cuda.
>
> HTH,
> Jason
>
>
> --
> Jason M. Swails
>
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Received on Thu Sep 21 2017 - 22:00:02 PDT
