Goran Krilov wrote:
Thanks!
I am enclosing the piece of the topology file (2607 is the first line
after the
[dihedrals] heading:
342 97 98 105 3 0.62760 1.88280 0.00000 -2.51040
0.0000 0.0000
342 97 323 324 3 0.00000 0.00000 0.00000 0.00000
0.0000 0.0000
342 97 323 327 3 0.00000 0.00000 0.00000 0.00000
0.0000 0.0000
[ dihedrals ]
; ai aj ak al funct c0 c1 c2 c3
c4 c5
2 5 1 25 1 8.36800 0.00000 -8.36800 0.00000
0.0000 0.0000
Look at Table 5.4... dihedral function type 1 doesn't take 6 parameters.
Because it is actually expecting 3, gromacs infers that because 6 =
2*3 that you're trying to do a free-energy perturbation calculation.
This explains the error message.
Mark
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.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 [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
