[AMBER] xleap or rather ff10 bug? update

From: <steinbrt.rci.rutgers.edu>
Date: Tue, 15 Feb 2011 13:47:25 -0500 (EST)

and to follow up on my previous mail, I absolve xleap of blame, since this
version works:

> source leaprc.ff99SB
> foo = sequence { ALA ALA ALA }
> impose foo { 2 } {{ N CA C N -40.0 }}

as it should. Also, when ff10 is used, only those dihedral impositions
fail that contain the backbone atom 'C'.

So either I am overlooking something strange here, or there is some kind
of bug in ff10 that prevents imposing dihedrals on peptides?

Kind Regards,


Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854

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Received on Tue Feb 15 2011 - 11:00:03 PST
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