RE: AMBER: sander error

From: Ross Walker <>
Date: Mon, 10 Oct 2005 07:13:35 -0700

Hi Yam,

> I encounter this problem when I run sander for water
> relaxation,
> Error: ifbox=2 in prmtop but angles are not correct
> *** input error(s)
> Anyone encounter this problem before? Please help.

This suggests to me that there is either a problem with either your prmtop
file or the inpcrd file. Are the two consistent? I.e. the prmtop was created
for a periodic system but the inpcrd file has no box information etc?

If you can post your prmtop file, inpcrd file and mdin file it would make it
much easier to investigate. Before you do that though check how the prmtop
and inpcrd files were created to ensure they are consistent.

All the best

|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel: +1 858 784 8889 | EMail:- |
| | PGP Key available on request |

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Received on Mon Oct 10 2005 - 15:53:01 PDT
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