membrane GPCR-ligands simulations

From: jose correa (
Date: Fri Jun 08 2012 - 20:23:46 CDT

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
Best wishes

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: or,

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