[AMBER] another leap inconsistency

Contemporary messages sorted: [ by date ] [ by thread ] [ by subject ] [ by author ] [ by messages with attachments ]

From: Hannes Loeffler <Hannes.Loeffler.stfc.ac.uk>
Date: Thu, 2 Jul 2015 14:44:03 +0100

Hi,

I have found an inconsistency with leap when creating the prmtop for the
same molecule (neopentane in this case) but in different atom order.
The difference in the two prmtops is in the list of excluded atoms. See
attachment.

Cheers,
Hannes.

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber

application/x-bzip attachment: leap.tar.bz2

Received on Thu Jul 02 2015 - 07:00:03 PDT