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
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