[gmx-users] 3.3 more than one settle type

nk yx nkyx at hotmail.com
Tue Nov 22 14:14:54 CET 2005

Hi all,
   Today I  used 3.3 to test a system, which was run well in 3.2.1. In the 
phase of energy minimization, everything went well. However, when I 
continued to perform a MD run to release Water molecules while keeping 
position restraints on protein, it cracked down. Below is the error 
   Could anybody help me? Thanks in advance.


Back Off! I just backed up pr1.edr to ./#pr1.edr.1#
Program mdrun, VERSION 3.3
Source code file: constr.c, line: 158

Fatal error:
More than one settle type (4375 and 4376)

"A Lady Shaves Her Legs" (C. Meijering)

Halting program mdrun

gcq#115: "A Lady Shaves Her Legs" (C. Meijering)

MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()

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