Re: AMBER: problem with running rem on amber9

From: David A. Case <>
Date: Mon, 18 Jun 2007 11:22:01 -0700

On Mon, Jun 18, 2007, priya priya wrote:
> Error: ifbox=2 in prmtop but angles are not correct

I think this is an error you should expect to see if you set igb=1 but
use a prmtop file that has box information in it: GB is only applicable
for non-periodic systems.

The weird thing (as Carlos pointed out) is why you are only getting the error
with rem, and not with a single-cpu run. Can you run a short (10-step)
md simulation that is *exactly* like the rem run (except without rem), and
post the output?

In any event, the solution to your immediate problem is simple: don't set
igb=1 with a periodic prmtop file.

..good luck...dac

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Received on Wed Jun 20 2007 - 06:07:24 PDT
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