On 8/14/19 8:52 AM, afsaneh maleki wrote:
Dear All I have generated the INP.itp from tppmktop. The INPt.itp file is: ; Topology was prepared for use with the force field: ; OPLS-AA revision jun16 ; Please include ffoplsaa.itp into .top file #ifndef TPPREV_jun16 #error CORRECT VERSION OF FORCE FIELD [TPPREV_jun16] WAS NOT INCLUDED #endif [ moleculetype ] INP 3 … [ atoms ] 1 opls_269 1 INP O 1 -0.440 15.999400 ; [O_3] Oc in CCOOH neutral; use #135-#140 … [ bonds ] 34 8 1 … [ angles ] 6 2 31 1 … [ dihedrals ] 1 24 30 44 3 … [ dihedrals ] 7 2 6 3 improper_O_C_X_Y … [ pairs ] ; 1 44 1 … 20 23 1 ; end of TPPMKTOP topology …… What is the concept of #error CORRECT VERSION OF FORCE FIELD [TPPREV_jun16] WAS NOT INCLUDED in *line 19* tpt.itp? Does .itp file and .rtp that generate with TPPMKTOP is valid for gromacs? This is the error I get while executing the grompp command. Source code file: topio.c, line: 582 Fatal error: Syntax error - File *tpt.itp, line 19* Last line read: ' #error CORRECT VERSION OF FORCE FIELD [TPPREV_jun16] WAS NOT INCLUDED' ……………….. When I inactive line 19 in tpt.itp, it gets me error about dihedrals. I performed grompp command in gromacs Version 4.5.5 and also V. 5.1.2.
Apparently your topology relies on an additional force field file that likely should be distributed on the tppmktop website. The error means if the parent force field hasn't previously been declared, you can't use the topology (which makes sense, because if you comment it out you get errors about missing parameters).
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Office: 301 Fralin Hall Lab: 303 Engel Hall Virginia Tech Department of Biochemistry 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * 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-requ...@gromacs.org.