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Hi,<br><br>Erik was too lazy to document this, I now added it to the manual.<br>Type 4 is identical to type 1, it is only there to distinguish improper from proper dihedrals.<br>Type 9 is identical to type 1, except that multiple entries in dihedraltypes will lead to<br>multiple functions on one dihedral.<br><br>Berk<br><br><hr id="stopSpelling">From: alanwilter@gmail.com<br>Date: Tue, 17 Aug 2010 12:16:16 +0100<br>To: gmx-users@gromacs.org<br>Subject: [gmx-users] dihedraltypes funct 4 and 9 in gmx 4.5 amber ff<br><br>Hi there,<div><br></div><div>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.</div><div><br></div><div>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.</div>
<div><br></div><div>Needless to say that I couldn't find anything about funct 4 and 9 in the current gmx manual.</div><div><br></div><div>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 gromacs.</div>
<div><br></div><div>Many thanks,</div><div><br></div><div>Alan<br clear="all"><br>-- <br>Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate<br>Department of Biochemistry, University of Cambridge. <br>80 Tennis Court Road, Cambridge CB2 1GA, UK.<br>
>><a href="http://www.bio.cam.ac.uk/%7Eawd28" target="_blank">http://www.bio.cam.ac.uk/~awd28</a><<<br>
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