Hi,
my system is composed of two molecules, each is composed of a 36 carbon like
dummy atoms i defined in the amber files (i.e., has the LJ parameters of a
carbon)
I'm interested in eliminating the attractive Lennard-Jones interactions
between the dummy atoms , such that only the repulsive terms will account.
I thought of adding a section to the *.top file: [ nonbond params ] and to
set c6 to 0 such that the attractive term of the LJ is eliminated.
I used exactly the same syntax of the tutorial (page 98):
* D D 1 0.00000E-00 0.34252E-05* ; (D is
just the name of my dummy atom)
but got a syntax error when running grompp:
*Fatal error:
Syntax error - File Surface_Surface_1.5_Sep_2.5.top, line 642
Last line read:
'[ nonbond_params ]'
Invalid order for directive nonbond_params*
1) what is wrong with my syntax? are there any further examples anywhere for
the usage of [ nonbond params ] in topology files?
2) Is [ nonbond params ] the right strategy to the task i described?
Many Thanks,
Amir
--
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/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/mailing_lists/users.php
