Owen, Michael wrote:
Fellow gmx users,
I am trying to create a topology file for TFE using the olpsaa/l force
field to simulate a peptide in a mixed solvent. I created a
molecule.itp file (as it was suggested in the manual), a molecule.gro
file for TFE and I was able to place the several TFE and water molecules
in a box.
When I ran grompp before equilibrating the system, the program was
expecting a topology file, so I created one instead of the .itp file.
After trying grompp once again, I received an error message that read:
The idea is that the .itp file can be #included in multiple .top files.
-------------------------------------------------------
Program grompp, VERSION 3.3.1
Source code file: toppush.c, line: 1180
Fatal error:
Incorrect number of parameters - found 4, expected 6 or 12.
-------------------------------------------------------
This is being caused by the R-B dihedrals. (This error message should be
improved, gromacs team.) Your [ dihedrals ] have only four parameters,
and they need 6 (or 12 for a free-energy perturbation calculation), so
go back and find what you did wrongly.
My topology file is attached to this message. I left the second
dihedral parameters blank since there are no planar entities in TFE, and
the [ pairs ] have a value of zero since the opls forcefield calculates
1-4 interactions by scaling.
That sounds like asking for grompp to incorporate functions that
evaluate to zero, rather than the pertinent defaults. I'd read the
manual carefully, and probably eliminate these [ pairs ].
Mark
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
