On Wed, May 12, 2021, Victoria E Hill wrote:
>
>I am trying to run a minimisation
>pmemd -O -i minw1.in -o minw1.out -inf minw1.inf -c v32_w.crd -ref
>v32_w.crd -r v32_w.min1 -p v32_w.top
>
>But it keeps getting stuck in the output file at the 2. Control data for
>the run part
Try a short run (say maxcyc=10, ntpr=1) with sander, to see if you get any
different information about the problem. Try altering some inputs (e.g.
ntr=0, or cut=8.0) to see if something changes.
I'm assuming here that you have run the pmemd test cases, or at least have
run pmemd successfully on other systems. If not, be sure to do that.
....dac
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Received on Wed May 12 2021 - 06:30:04 PDT
