trevor brown wrote:
Dear users,
I have the following error with grompp before minimization.
I defined opls_996 for C atom by myself.
How did you define it? Whatever you did wasn't sufficient.
Any suggetions to solve it?
With respect to the rest, I already replied about those:
http://lists.gromacs.org/pipermail/gmx-users/2011-January/057685.html
-Justin
best
trevor
WARNING 1 [file ffbonded.itp, line 2703]:
Overriding Bond parameters.
old: 0.151 292880 0.151 292880
new: C C 1 0.14210 478900
ERROR 1 [file ffbonded.itp, line 2709]:
Not enough parameters
Generated 332520 of the 332520 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 0.5
Generated 332520 of the 332520 1-4 parameter combinations
-------------------------------------------------------
Program grompp, VERSION 4.5.3
Source code file: toppush.c, line: 1166
Fatal error:
Atomtype opls_996 not found
--
========================================
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
========================================
--
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
