From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Fri Jun 08 2012 - 20:58:52 CDT
On Fri, Jun 8, 2012 at 9:23 PM, jose correa <corrjose_at_gmail.com> wrote:
> Dear all
> We are trying to achieve MD simulations on GPCR (in membrane) couple to
> ligand, however, we have this error: ERROR: Constraint failure in RATTLE
> algorithm for atom
> The atom (one) that yield this error belong to ligand, do you have any
> suggestions?.
shorter time step?
> Best wishes
> José
>
> --
> Ph.D. JOSE CORREA BASURTO. Professor of Medicinal Chemistry and molecular
> modeling, Escuela Superior de Medicina, Instituto Politécnico Nacional,
> México. Plan de San Luis Y diaz Mirón S/N, Col. Casco de Santo Tomas, Mexico
> city, México. CP: 11340. Tel/Fax; (+5255) 57296000 Ext 62747 and 62767
> e:mail: josecorreabasurto_at_hotmail.com or jcorreab_at_ipn.mx, corrjose_at_gmail.com
> website: http://farmacologiacomputacional.blogspot.com/
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
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