I now know! :X
When I don't switch to steepest descent minimization (remove ncyc and keeps
maxcyc=5000), minimization finishes smoothly.
Equilibration continues giving the error though.
In cpptraj, I would load the restart file? What coordinate file should I
check?
'''
parm ../setup/x_solv.prmtop
trajin min-1.restrt
check
'''
Thanks,
Állan
On Thu, Oct 15, 2020 at 10:43 AM David A Case <david.case.rutgers.edu>
wrote:
> On Thu, Oct 15, 2020, Állan Ferrari wrote:
> >
> >I did try to generate a mdcrd file for the minimization by adding *nptx =
> 1*
> >(and other numbers) at the mdin file and *-x min-1.mdcrd* to the command
> >line.
>
> Thanks for the files. Minimizations do not create trajectories, as I
> guess you now know. I think you just have to adjust the number of steps
> (maxcyc) so that the job stops before the segfault.
>
> ...dac
>
>
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--
*Állan*
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Received on Thu Oct 15 2020 - 07:30:03 PDT
