[gmx-users] (no subject)
jalemkul at vt.edu
Wed Apr 20 11:47:20 CEST 2016
On 4/20/16 2:51 AM, Terry wrote:
> The mailing list doesn't allow attachment. Try another method to share your
> Gromacs is complaining the file "forcefield.itp", not "lig.itp". So my
> guess is you have a corrupted file.
Or the sequence of #include statements in the .top is wrong.
> 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
>> Gromacs Users mailing list
>> * Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>> * For (un)subscribe requests visit
>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>> send a mail to gmx-users-request at gromacs.org.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
More information about the gromacs.org_gmx-users