[gmx-users] (no subject)
terrencesun at gmail.com
Wed Apr 20 08:51:54 CEST 2016
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Gromacs is complaining the file "forcefield.itp", not "lig.itp". So my
guess is you have a corrupted file.
On Wed, Apr 20, 2016 at 2:42 PM, Uma Devi <renumaphy at gmail.com> wrote:
> 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
> Fatal error:
> 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
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