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

[Mark Abraham]

chris.neale at utoronto.ca wrote:
> 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"
> 
> *******************

These entries look correct to me.

> 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.

No. Threading is not done by interpreting the contents of the subject 
line, but rather through the use of headers that aren't normally visible 
in mail readers without the user saying they want to see them. Digests 
break this.

Mark