jampani srinivas wrote:
Hi Gromacs users,
I am trying to run a fullerene simulaton in TIP4P water model, i am
using the "c70_G53a6.itp
<http://tfy.tkk.fi/soft/downloads/files/c70_G53a6.itp>" file downloaded
from http://tfy.tkk.fi/soft/downloads/. i have added TIP4P water model
using genbox command, later when i am trying to generate .tpr file for
energy minimization it gives me the following error.
-------------------------------------------------------
Program grompp, VERSION 4.5.4
Source code file: toppush.c, line: 1166
Fatal error:
Atomtype OWT4 not found
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
I looked up in the mailing list and found many helpful comments but i
could not resolve the problem, i searched in the tip4p.itp file of
gromos force field and i could see that tip4p water model is defined in
that file, but i could not find the atom types defined in atomtypes.atp
file. when i try to enter the atom types for some reason it does not
read my entries.
This may or may not be related to a bug that has been fixed in the development
version of the code. Simply adding OWT4 into atomtypes.atp is insufficient; you
need to add nonbonded parameters in ffnonbonded.itp as well. Without seeing the
actual error message(s) you're getting, I don't dare guess further.
here is my .top file
; The force field files to be included
#include "ffG53a6.itp"
[ moleculetype ]
#include "fullerene.itp"
; Include water topology
#include "tip4p.itp"
[ system ]
Fullerene in Water
[ molecule ]
FUL 1
SOL 1696
Can anybody help me?
Is there a particular reason you need to use TIP4P? The Gromos force fields
were parameterized with SPC water, so that's what is expected to work. In
principle, you should be able to use any water model you want, but you still
have to demonstrate that it's a valid approach.
-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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