[AMBER] ntx=5 and ntx=7 (Sanderinput)

From: Johannes Kalliauer <johannes.kalliauer.tuwien.ac.at>
Date: Wed, 3 May 2017 09:16:49 +0200

Dear AmberUsers

What is the difference between:
ntx=5 and ntx=7
in the sander input-file?

According to the Amber17-Manual: (P316)

> *ntx*
> Option to read the initial coordinates, velocities and box size from
> the inpcrd file. Option 1 must be used when one is starting from
> minimized or model-built coordinates. If an MD restrt file is used as
> inpcrd, then option 5 is generally used (unless you explicitly wish to
> ignore the velocities that are present).
> = 1 (default) Coordinates, but no velocities, will be read; either
> formatted (ASCII) files or NetCDF files can be used, as the input file
> type will be auto-detected.
> = 5 Coordinates and velocities will be read from either a NetCDF or a
> formatted (ASCII) coordinate file. Box information will be read if ntb
> > 0. The velocity information will only be used if irest = 1 (see below).

on Page 338 there are two samples with

> &cntrl
> ...
> ntx = 7, irest = 1,
> ...
> /

Now I would like to know what is the meaning of ntx=7?

It seems to be missing in the AmberManuals

Thanks for your help.

Best regards
Johannes Kalliauer

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Received on Wed May 03 2017 - 00:30:02 PDT
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