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.
Mark
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
