Hey, Gyorgy -
The problem is definitely with the incorrectly defined constraints as
I mentioned yesterday. You may find Chapter 5 of the gromacs manual
useful to repair this.
I hope to be able to look through your attached system on the weekend,
if you don't locate the problem before yourself...
Hello,
I got your files. However, the error is completely another than you
mention and it occurs directly at the first time-step of the
simulation.
Inner product between old and new vector <= 0.0!
constraint #1 atoms 1377 and 1381
Wrote pdb files with
Hey Gyorgy,
Your current topology file(s) is(are) also important to analyze the
situation and fix the problem.
Pass my kind regards to Julia...
Dr. Vitaly V. Chaban, Ph.D.
Department of Chemistry
University of Rochester
Rochester, New York 14627-0216
The United States o
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