[gmx-users] Problem with OPLS parameters (too few parameters on line)
Parul tew
parultew at gmail.com
Wed Apr 17 10:28:24 CEST 2013
Dear GMX users,
I am working on a protein which I want to simulate in a lipid bilayer
environment (POPC) and want to use OPLS force field for the same. I
followed the chris neale directives to make the necessary changes i.e.
sigma and epsilon, I incorporated the modified atom types of lipids in
oplsaanb_lipid.itp
LO LO 1 15.9994 0 A 0.29599993 0.87869434
;carbonyl O, OPLS"
LOM LOM 1 15.9994 0 A 0.29599993 0.87869434
;carboxyl O, OPLS
I also made changes to the [pair types] and appended them in the
oplsaanb_lipid.itp file
[ pair types ]
; i j func sigma epsilon
LO LO 1 0.29603763 0.10964147
LO LOM 1 0.29603763 0.10964147
LO opls_116 1 0.306316902 0.094663158
and also changed the OW to opls_116 and removed HW lines.
Now I want to generate the tpr file using grompp where I had generated a
topol_popc.top :
--------------------------------------------------------------------------------------------------
; Include chain topologies
#include "oplsaa_lipid.ff/forcefield.itp"
#include "popc.itp"
; Include water topology
#include "oplsaa_lipid.ff/spc.itp"
; System specifications
[ system ]
128-Lipid POPC Bilayer
[ molecules ]
; molecule name nr.
POPC 128
SOL 2460
---------------------------------------------------------
Now when I run the grompp command it gives me following error:
ERROR 1 [file ffoplsaanb_lipid.itp, line 852]:
Invalid directive pair types
WARNING 1 [file ffoplsaanb_lipid.itp, line 854]:
Too few parameters on line (source file toppush.c, line 246)
-----
Generated 359128 of the 359128 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 0.5
Generated 359128 of the 359128 1-4 parameter combinations
Excluding 3 bonded neighbours molecule type 'POPC'
There were 91 warnings
-------------------------------------------------------
Program grompp, VERSION 4.5.5
Source code file: grompp.c, line: 1372
Fatal error:
There was 1 error in input file(s)
I am not able to get where I am going wrong.
Thanking you,
Parul
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