[gmx-users] Are water molecules restrained "by default"?

Dawid das addiw7 at googlemail.com
Tue Jul 28 16:32:08 CEST 2015


Thank you! :)

2015-07-28 15:30 GMT+01:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> On 7/28/15 10:16 AM, Dawid das wrote:
>
>> 2015-07-28 15:02 GMT+01:00 Justin Lemkul <jalemkul at vt.edu>:
>>
>> Those are reference positions for restraints.  The restraints won't be
>>> applied to anything that's not actually specified in
>>> [position_restraints].
>>>
>>>
>>
>> Right, so that means that if I read all atoms in *trp file as I send you
>> in
>> my previous message but only heavy atoms indexes are present in posre.itp
>> file, it's all fine? Only those heavy ones are restrained?
>>
>>
> Yes.
>
>
> -Justin
>
> --
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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