[gmx-users] Harmonic distance restraint during simulation
Justin A. Lemkul
jalemkul at vt.edu
Sat Sep 6 12:13:35 CEST 2008
Manoj Kumar Singh wrote:
> What if I want to restrain distance between two different molecules. I
> tried this and getting error. I looked at some previous posts and didn't
> find any solution to this. Some of them say it is limitation of Gromacs.
Since distance restraints are added to the topology of one molecule, I believe
than can only be applied intramolecularly.
> Is there any way I can put distance restraint between atoms of two
> different molecules?
> Thanks in advance!
> Manoj Kumar Singh wrote:
>> I want to put distance based restrain between few pairs of atoms during
>> initial dynamics (along with Lincs on hbonds). I don't know how can I do
> Section 4.3.4 of the manual is probably a good start.
>> I will highly appreciate any suggestion.
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> Justin A. Lemkul
> Graduate Research Assistant
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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