Dear AMBER community,
I run thermodynamic integration in a box of water in a batch series: sander equilibrate, gibbs perturb, sander equilibrate, gibbs perturb in reverse direction. The error message is
getting new box info from bottom of inpcrd
It is true I cannot see any box info in the Pert.rst file.
Should I set this? How shall irest and ntx be specified in "reverse" sander run?
Thanks for your advice.
Best regards,
Martin Lepsik
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Received on Mon Oct 13 2003 - 18:53:01 PDT
