Re: [AMBER] Error in rst file

From: David Case <>
Date: Tue, 20 Dec 2016 08:27:34 -0500

On Tue, Dec 20, 2016, Mohaddeseh Habibzadeh wrote:

> I still have problem with the rst file!
> When I want to make a pdb file -->Error: Could not read restart atoms/time.
> Is there anyway to change the format to default one?!

The default is ntxo=2, which gives a netcdf file; if you want the older
formatted form, set ntxo=1.

> And I attached the minimization output.I couldn't find a way for it!

There error in your attached file had nothing to do with the restart file.
You set ntr=1, asking for positional restraints, but you had no entries
saying which atoms were to be restrained, or by how much. You need to
set the restraint_wt and restraintmask input variables.

...good luck....dac

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Received on Tue Dec 20 2016 - 05:30:03 PST
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