Anthony Cruz wrote:
>Thank you for your answer.
>I find an error in the *.in files, :
>I have this irest = 1, ntx = 5, and sander cand find the velocities so I
>change it to irest = 0, ntx = 1, because I start all the replicas with
>the same minimized structure.
>
>
you need to use irest=1, ntx=5. Amber9 will have more
extensive checking of REMD inputs. Just run a short equilibration MD first.
The reason is that after each exchange the input is re-used and
you need to have all of the data read from the restart file.
carlos
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Received on Tue Sep 13 2005 - 12:53:00 PDT
