md equilibration in chloroform

From: Sophia Kondratova <>
Date: Mon 8 Jul 2002 10:38:27 -0300

I am having difficulties equilibrating a ligand/receptor complex in a
chloroform box. I need to equilibrate the system to 300K in an NPT ensemble
with SHAKE. What value of COMP(compressibility of the system) should I be
using? ( 700 chcl3 in the box, 50.7410000 49.2030000 50.8920000 dimensions)
If anyone has done chloroform simulations, maybe they could tell me what
parameters are used to correctly equilibrate a chloroform box. Should I
equilibrate first using an NVT ensemble? The error message that I get when I
try to equilibrate:

Coordinate resetting (SHAKE) cannot be accomplished,
     deviation is too large
     NITER, NIT, LL, I and J are : 0 3 2956 3651 3649

     Note: This is usually a symptom of some deeper
     problem with the energetics of the system.

Any help would be greatly appreciated.

Sophia Kondratova
Chemistry Department
University of New Brunswick
Received on Mon Jul 08 2002 - 06:38:27 PDT
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