From: "James Rustad" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: [email protected]
Subject: [gmx-users] graph edges bug?
Date: Wed, 3 May 2006 12:17:48 -0700
Hi List,
I am running into a "max graph edges exceeded" problem with
gromacs 3.3.
I can run my molecule fine with "pbc = no" but when
I change it to "pbc = xyz" I get
-------------------------------------------------------------
Program mdrun_d, VERSION 3.3
Source code file: mshift.c, line: 95
Fatal error:
More than 9 graph edges per atom (atom 16)
----------------------------------------------------------------
Its a rather complex molecule with lots of dummies attached,
the molecule itself has 7 atoms and 15 constraints are specified,
so it should be ok. Again, it runs fine in the gas-phase with pbc=no
Has anyone else run into this?
Using pbc=full will circumvent the problem.
Berk.
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