[gmx-users] (no subject)
renumaphy at gmail.com
Wed Apr 20 08:42:38 CEST 2016
i am running protein with ligand complex. i am following the methods given
by justin. i am using opls force field. i have converted the protein pdb
using pdb2gmx and ligand file using topolgen. after that i have
concatenated both in gro and include the lig.itp in topology file. while
performing the energy minimization i got the error, which is pasted below
Syntax error - File forcefield.itp, line 18
Last line read:
'[ defaults ]'
Invalid order for directive defaults
i have gone through all the mail list. but i could not resolve it.
herewith i have attached the lig.itp file for your perusal. please aid me
to resolve this. waiting for your reply
More information about the gromacs.org_gmx-users