[gmx-users] Re: How to apply distance restraints

Kirti Patel kirti at chem.iitb.ac.in
Thu Jun 2 05:59:19 CEST 2005

Dear David,
With "not working" I meant the distance restraints that I am applying are not properly applied.
The distances still remain greater than what I am applying.

The other problem is of imidazole ring of histidine which looses its planarity, to form an envelop

Thanks for replying.


What do you mean by "not working"?

On 5/31/05, Kirti Patel <kirti at chem.iitb.ac.in> wrote:
> Dear All,
> I am working with 16mer peptide with L and D chirality. I want to put
> distance restraints for four
> of its residues. For a poly L conformation, distance restraints are
> properly applied but for
> heterotactic peptide the distance restraints are not working. Can anybody
> help me in these regard.
> Also one the histidines imidazole ring moves out of plane (gets tilted)
during cooling in
> simulated annealing specially if it is of D chirality. Any suggestions
in these are most welcome.
> Thank you.
> Waiting for reply.
> Kirti Patel
> "Research Scholar"
> Bio-organic Lab,                     Room No. c307
> Department of Chemistry,             Hostel 12
>                    Indian Inst. of Technology
>                             Bombay
> Ph. No.-022-25764780(Lab),
>         022-25764168(Lab)
> Fax No:-022-25767152

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