[gmx-users] Harmonic distance restraint during simulation

[Justin A. Lemkul]

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.

-Justin

>   Is there any way I can put distance restraint between atoms of two
> different molecules?
> 
> Thanks in advance!
> 
> Manoj
> 
> 
> Manoj Kumar Singh wrote:
>> Hi,
>>
>> 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
>> this.
>>
> 
> Section 4.3.4 of the manual is probably a good start.
> 
> -Justin
> 
>> I will highly appreciate any suggestion.
>>
>> Manoj
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> 
> --
> ========================================
> 
> Justin A. Lemkul
> Graduate Research Assistant
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
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-- 
========================================

Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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