Subject: Wat15 sbound & charmm

From: A J Turner <[email-masked]>
Date: Fri, 11 Aug 1995 20:16:36 +0100 (BST)

Hi!

I wonder if anyone can help with a little Charmm question. 

I want to solvate a molecule in TIP3 water.  The method of choice being 
to use the wat15.pot sbound 
potential for TIP3.

OK - what I will need to do is make a cavity so there are no bad 
contacts.  However, if I just hack a whole in 
the TIP3 by deleting atoms and their sbound potentials - will this reduce 
the integrity of the wat15 potential 
as a whole?

I will summarise any reposes and put them on my web site and/or post.

Thanks tonnes

Alex

PS The X11 over a modem summery is coming along - really   :-)

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>From [email-masked] Fri Aug 11 09:25 EDT 1995
Date: Fri, 11 Aug 1995 15:25:07 +0200 (MST)
From: Thorsten Koch <[email-masked]>
To: CCL <[email-masked]>
Subject: Programs for breaking symmetry

Dear netters,

I know that there are programs which can symmetrise molecular 
coordinates with "approximate" symmetrie to ones with exact symmetrie. 
What I am looking for is the other way round: Are there programs which 
can distort the molecular geometry to a desired lower symmetry?

Any help would be nice...

Thorsten Koch

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