[gmx-users] dihedraltypes funct 4 and 9 in gmx 4.5 amber ff
alanwilter at gmail.com
Tue Aug 17 13:16:16 CEST 2010
I've been looking at amber ff implementation of gmx 4.5 since I am familiar
to Sorin's ffamber works and I am the developer of ACPYPE.
I noticed that proper dih are not converted to RB anymore (which's great for
understanding) and to accomplish that apparently 2 new funct were added to
the gmx code, namely 4 and 9.
Needless to say that I couldn't find anything about funct 4 and 9 in the
current gmx manual.
I would appreciate more information about it. Among other things I would
like to know, e.g., what funct 4 would have different from funct 1, since in
the seminal work of Sorin, amber impr. dih are treated as prop. dih in
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
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