[gmx-users] OPLS-AA atom types

[Justin A. Lemkul]

Mark Abraham wrote:
> 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.

Based on the original question (mapping between names and numbers), I thought I 
had provided the requested information.  If I've ended up wasting anyone's time, 
I apologize.

-Justin

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================