Re: [AMBER] amber16 sander can't read the box information from restart file

From: David A Case <>
Date: Wed, 7 Mar 2018 08:47:41 -0500

On Wed, Mar 07, 2018, 初骁 wrote:

> I used sander to heat a system after a 500-step energy minimization ,
> and met a problem . Here is my input line:
> getting box info from netcdf restart file
> It looks like sander can not getting box from my restart file
> (relax.rst).

I don't agree: that message (not an error) is just the last thing

Try a short simulation with ntpr=1. If you get energies, make sure
those at step "0" match the ones from your earlier minimization.

...good luck....dac

AMBER mailing list
Received on Wed Mar 07 2018 - 06:00:03 PST
Custom Search