Re: [AMBER] [Amber]-help-messy rst output using Sander

From: David A Case <david.case.rutgers.edu>
Date: Thu, 13 Jun 2019 08:00:27 -0400

On Wed, Jun 12, 2019, Dave Cerutti wrote:

>There is probably no error. If you look through the output to find ioutfm,
>you'll see that it defaults to 1, which means "write NetCDF restarts." The
>gobbledegook you see there is a binary representation of the coordinates.
>Try restarting a run from that restart file--it should work fine. If you
>want to be able to read the coordinates in your restart and .crd files, add
>"ioutfm = 0" to the input.

Dave is correct in general, but the variable that controls the format
for the restart file is ntxo, not ioutfm. The default behavior, ntxo=2,
is for a netCDF file; set ntxo=1 if (and only if) you need a formatted
restart file for some reason.

(ioutfm controls the format of trajectory files....)

...dac


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Received on Thu Jun 13 2019 - 05:30:02 PDT
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