[gmx-users] Re: Using ACE and NAC with oplsaa

[chris.neale at utoronto.ca]

Appologies, two entries are required (the first is for ACE and the  
second is for NAC):

[ dihedraltypes ]
;  i    j    k    l   func     coefficients

   CT     C      N      CT_2    3     30.28798  -4.81160 -25.47638    
0.00000   0.00000   0.00000 For ACE (Sept2006) adapted from  
CT_2-N-C-CT_2 parameters with original comment="peptide - V1 changed  
to 2.3"

   CT_2   C      N      CT      3     30.28798  -4.81160 -25.47638    
0.00000   0.00000   0.00000 For NAC (Sept2006) adapted from  
CT_2-N-C-CT_2 parameters with original comment="peptide - V1 changed  
to 2.3"

*******************

As an unrelated point:

I receive the users list as a coallated email, not as individual  
emails. Therfore I can't reply directly to an email and can't put a  
response in the same thread. That isn't ideal (eg. for situations like  
this where it would be nice for somebody searching later to find a  
"next in thread"). Is there a way to hack the subject line in order to  
get a message put into a thread without also having to get all the  
posts as individual emails? Thanks.

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