Re: [AMBER] [BULK] Re: MM-PBSA calculation error

From: David A Case <david.case.rutgers.edu>
Date: Wed, 6 May 2020 12:32:42 -0400

On Wed, May 06, 2020, Serena Vittorio wrote:
>
>This is the result I obtained:
>
>CDF
>framespatialatom´┐Ż
.....

You are trying to give a netcdf formatted trajectory file to a program
(make_crd_hg) that expects a formatted file.

Beyond this, I'm out of my depth here, since I've never used this
workflow. For a while the default trajectory file format has been
netcdf, but it used to be formatted.

You could try using cpptraj to convert your netcdf file to the formatted
mdcrd format. That might help things out. But others on the list
probably know more than I do about the best thing to do here.

...dac


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Received on Wed May 06 2020 - 10:00:02 PDT
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