CHARMM

Silvia licaonina at freemail.it
Thu May 30 09:09:59 EST 2002


I'm working with CHARMM version c28. I have 2 problems:
1) How can I convert an unformatted .crd coordinates file in a
formatted .pdb file? Please if you can send me an example of input
file.
2) I'm running a molecular dynamics simulation with periodic boundary
conditions. I set up cycles of 20 ps and when the cycles restart,
reading the restart file, I observe an increasing in temperature (to
330 °K), even if I'm running with the TCON option at 300 °K. The
restart file is ok, and also the other parameters. The same dynamic,
with the same parameters, run in vacuum, didn't show that problem. Can
you help me?
Thanks to all who will answer!

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