jampani srinivas wrote:
Hi Justin,
Thanks for your reply, i have no particular choice i was using it for my
other work and just started with it.
Now i tried it again with spc model,
I still get the following error.
++++++++++++++++++++++++++++++++++++++++++++++
Program grompp, VERSION 4.5.4
Source code file: toppush.c, line: 1166
Fatal error:
Atomtype OWT3 not found
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
++++++++++++++++++++++++++++++++++++++++++++++
The error indicates you're trying to use TIP3P, not SPC.
I could see these atoms are defined in .itp file of gromos force filed,
but i suspect some thing is going wrong with atom types in .atp file.
any suggestions?
Use SPC or SPC/E, they're the only models that actually seem to work with
Gromos96.
-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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