On 9/22/13 8:54 PM, Nilesh Dhumal wrote:
Sorry to send email directly to your email address. Because of attachments
it not going through gmx_users.
The proper protocol is to post the files via publicly accessible URL so that
anyone interested in helping may assist.
attached the topology file p2.top,
force field file glu-emi_lopes.itp and etso4.itp
molecule files emi.itp and ets.itp file.
I updated ffoplsaa.itp file as
#include "glu-emi_lop.itp"
#include "etso4.itp"
#include "emi.itp"
;#include "glu-emi_lop-modify.itp"
;#include "dmso-nilesh.itp"
;#include "ffoplsaanb.itp"
;#include "ffoplsaabon.itp"
;#include "pf6_opls.itp"
;#include "solvent.itp"
;#include "bmi1.itp"
;#include "acetate.itp"
;#include "pf6.itp"
#include "ets.itp"
;#include "water-flexiable.itp"
I'm not willing to hack my own force field files to make this work. If you can
provide a clean version, i.e. via a complete directory of modified files and/or
post-processed topology from grompp -pp, that would be more useful and less
error-prone.
Note that you did not send the coordinate file, which is critical information.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
[email protected] | (410) 706-7441
==================================================
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