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