Hi,
Try adding a comma after ‘cut = 12.0’.
-Dan
On Wed, May 12, 2021 at 6:12 AM Victoria E Hill <vehill1.sheffield.ac.uk>
wrote:
> Hi,
>
> 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
> This is my input file
>
> Initial minimization solvent + ions
> &cntrl
> imin = 1,
> maxcyc = 10000,
> ncyc = 5000,
> ntb = 1,
> ntr = 1,
> cut = 12.0
> restraint_wt=50.0,
> restraintmask=':1-678'
> /
>
> But it keeps getting stuck in the output file at the 2. Control data for
> the run part
>
>
> --------------------------------------------------------------------------------
> 2. CONTROL DATA FOR THE RUN
>
> --------------------------------------------------------------------------------
>
> default_name
>
> General flags:
> imin = 1, nmropt = 0
>
> Nature and format of input:
> ntx = 1, irest = 0, ntrx = 1
>
> Nature and format of output:
> ntxo = 2, ntpr = 50, ntrx = 1, ntwr =
> 1
> iwrap = 0, ntwx = 0, ntwv = 0, ntwe =
> 0
>
> Can anybody advise? I am using Amber20.
>
> Thanks,
> Victoria
> --
> *Victoria Hill*
>
> PhD student, Craggs lab
> Department of Chemistry
> University of Sheffield
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Received on Wed May 12 2021 - 07:00:02 PDT
