[gmx-users] OPLS-AA atom types
Mark.Abraham at anu.edu.au
Tue Apr 5 17:33:05 CEST 2011
On 6/04/2011 1:28 AM, Mark Abraham wrote:
> On 6/04/2011 1:00 AM, Austin B. Yongye wrote:
>> Thanks Justin.
>> It still doesn't solve my problem, e.g., there are several instances
>> of CT with diferent opls_??? numbers, but no indication of their
>> environments; they could represent C bonded to 1->4 carbon atoms,
>> etc. There's no way of telling. I contacted one of the opls folks
>> last week, but got no response. So I thought I could enlist the help
>> of gromacs users.
> Yes, but you're making it hard to help you by forcing us to guess what
> content you're looking at. Our time is valuable, and you're not making
> it easy for us to give the minimum amount :-) Tell us what file you
> looked at, what you saw (copy and paste), and why it's not useful.
Ah, I see the problem. Justin recommended the wrong file, and you didn't
guess the right one from the filenames. You should look at
atomtypes.atp, and literature references therein.
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