AMBER Archive (2005)

Subject: Re: AMBER: MD problems/shake

From: blakrose_at_gazeta.pl
Date: Mon Dec 19 2005 - 17:44:59 CST

I have tried doing restraint, but the problem is still the same.
Here is a sample of HO-OH-P restraint:
"
 &rst iat= 4153, 4154, 4155, r1= 24., r2= 64., r3= 84., r4=124.,
rk2 = 15., rk3 = 15., &end"
 
Regards
 
|\
|/
|awel Gruszczynski
 
>You might try an angular restraint - key thing is to keep
>the H from pulling out of the vdw of the O if it (the H)
>has no vdw.
 
 
How to check if H has no vdW?
 
Pawel
 
 
 
 
 
 

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