From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Mon Apr 26 2010 - 07:29:40 CDT
Hi Igor,
Nothing prevents you from doing *better* than CHARMM (no sarcasm at all, in
case you wonder). If you are going to be fitting other dihedrals (and get
the hang of the software toolchain), you might as well have a look at this
one, at least to see how far off you are using the default CHARMM
parameters. This is a fairly personal view, though, many people will tell
you to just go ahead and stick with the default stuff.
Jerome
2010/4/25 Igor Petrik <petrikigor_at_gmail.com>
> Jun,
>
> Ok, this is the one that I found... does that mean that I am not supposed
> to parametrize that dihedral? Is it just supposed to be taken care of by
> 1-4s in the CHARMM FF?
>
>
> - Igor Petrik
> University of Illinois, School of Chemical Sciences
> Department of Chemistry
> CLSL A325, Box 74-5
> 600 S Mathews
> Urbana, IL 61801
>
>
> On Sat, Apr 24, 2010 at 22:29, Jun Zhang <coolrainbow_at_yahoo.cn> wrote:
>
>> Hi Igor :
>>
>> There is one line(2139) in the file:
>>
>> X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI
>> ! alkane update, adm jr., 3/2/92
>>
>> Do you think it is what you need?
>>
>>
>> Jun Zhang
>> Nankai University
>> coolrainbow_at_yahoo.cn
>>
>>
>>
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