Subject: CCL: parameters for H2O2

From: Naoko Akiya <[email-masked]>
Date: Fri, 23 Jan 1998 13:25:36 -0500 (EST)

Does anyone know where I can get the OPLS parameters for hydrogen
peroxide or similar compounds?  Thank you for your help.

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  Naoko Akiya                        [email-masked]
  University of Michigan                
  Dept. of Chemical Engineering      phone (313) 764-7121        
  Ann Arbor, MI 48109-2136	     fax   (313) 763-0459
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>From [email-masked] Sun Jan 25 20:35 EST 1998
Date: Sun, 25 Jan 1998 17:35:00 -0800
From: Andrew Dalke <[email-masked]>
To: [email-masked]
Subject: surface area and volume calculations
Reply-to: [email-masked]

Hello,

  I've been looking for programs or libraries that calculate molecular
surface area and volume.  I've found quite a few (eg, NACCESS) but
none meet the "free"-ness criterion I have.  Let me explain that.

  I am one of the developers of VMD, a free molecular visualization,
animation and analysis program for unix machines (see
http://www.ks.uiuc.edu/Research/vmd/).  VMD is one of the few
visualization programs I've seen that is free, does not require a
license, come with complete source code, is redistributable and allows
non-academic use.

  I would like to add suface area and volume information to the VMD
but don't want to go and reimplement (and test) methods like Lee and
Richards.  I would rather incorporate code from an existing program or
library.  That calls for code that itself meets the liberal copyright
of VMD, and I haven't found any.

  It is not necessary that VMD distribution include the source code to
this program if we can include the program in binary form.  We do this
for Frishman's secondary structure determination program STRIDE and
Varshney's molecular surface program SURF and have had no compliants.

  Does anyone on this list know of such beast?

						Andrew
---
Not speaking for the Molecular Applications Group.