[AMBER] MD run saving only 250 frames

From: Paul Meister <meisterp.uwindsor.ca>
Date: Tue, 16 Jan 2018 14:58:00 -0500

Hello AMBER users,

I am having an issue with trying to run a 50 ns simulation on an enzyme. We
have recently started using AMBER16 from AMBER14 and have copied over the
production .in files we used for that version. I have attached the md.in
file and md.bash file for reference. I have tried running the input command
separately as well as with the bash script and also as .crd output format.
The input command was:

pmemd.cuda -O -i md.in -o md.out -p md.top -c md.incrd -r md.rst -x md.nc
-ref md.firstcrd -inf md.mdinfo

After I try to load the nc file with VMD or use cpptraj, there are always
only 250 frames in the md.nc file. Is there something I am missing in the
.in file preventing me from saving more than 250 frames?

Thank you for your suggestions,

Paul


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Received on Tue Jan 16 2018 - 12:00:03 PST
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