[gmx-users] How to apply distance restraints.

Kirti Patel kirti at chem.iitb.ac.in
Tue May 31 11:35:49 CEST 2005

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
Ph. No.-022-25764780(Lab),
Fax No:-022-25767152

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