On Sat, Feb 27, 2010, 坂庭 大輔 wrote:
>
> Thank you very much for your kind response. We show here the
> topology (CIS.top) and coordination (CIS.crd) files prepared by the
> LeAP module equipped in AMBER6, the shell script we wrote for the
> SANDER of AMBER9 (the calculation was carried out in vacuo), and the
> output file from AMBER9.
First, the mail program has mangled the files, so that we cannot test
anything. You would need to use attachments.
Second, if things don't work, don't just stick with a large parallel job.
Run a short, serial job, setting ntpr=1 and maxcyc of 100.
> | New format PARM file being parsed.
This is very weird, since your topology file is clearly of the "old" version.
Note that Amber9 requires a "new" topology file for GB runs. So in any event,
you should just rebuild your system using the current version of tleap.
...good luck....dac
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Received on Sat Feb 27 2010 - 06:30:02 PST
