That sounds like most don't use amberlite to calculate MMPBSA.
What's the most used and well documented way to do MMPBSA calculations?
Thanks,
J
On Thu, Jan 3, 2019 at 8:09 AM David A Case <david.case.rutgers.edu> wrote:
> On Wed, Jan 02, 2019, Sundar wrote:
> >
> >$ mdnab prot.min.pdb prot.prm md 1 1000
> >
> >NETCDF Error (Invalid argument): Creating Netcdf file
> >Error: netcdfWriteFrame: AmberNetcdf file not open.
>
> Thanks for the report. I'm cc-ing this to amber-developers, and hope
> that someone (Scott?) has the time to look into this.
>
> Partial explanation: amberlite was written *long* ago, even before Amber
> used netcdf format for trajectory files. The program is trying to write
> a "binpos" (binary position) file, which was deprecated long ago. I'm
> hoping this will be a fairly easy fix.
>
> ...dac
>
>
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--
Thanks,
Sundar Thangapandian
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Received on Fri Jan 04 2019 - 21:30:04 PST
