AMBER Archive (2007)

Subject: Re: AMBER: problem with running rem on amber9

From: David A. Case (case_at_scripps.edu)
Date: Mon Jun 18 2007 - 13:22:01 CDT

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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