On 21/11/2011 9:18 PM, archana sonawani wrote:
Dear Sir/Madam,
For orienting the protein and membrane, I have used the .mdp and
following topology file:
;
; File 'topol_popc.top' was generated
; By user: jalemkul (502)
; On host:bevany.biochem.vt.edu <http://bevany.biochem.vt.edu>
; At date: Fri Oct 20 13:26:53 2006
;
; This is your topology file
;
; Include chain topologies
#include "gromos53a6_lipid.ff/forcefield.itp"
#include "popc.itp"
; Include water topology
#include "gromos53a6_lipid.ff/spc.itp"
; Include ion topologies
#include "gromos53a6_lipid.ff/ions.itp"
; System specifications
[ system ]
60-Lipid POPC Bilayer
[ molecules ]
; molecule name nr.
POPC 60
SOL 1536
After running grompp to generate .tpr file I get following error:
Program grompp, VERSION 4.5.4
Source code file: gmxcpp.c, line: 248
Fatal error:
Topology include file "gromos53a6_lipid.ff/forcefield.itp" not found
But in the above topology file, if I change the
#include "gromos53a6_lipid.ff/forcefield.itp" line to *;*include
"gromos53a6_lipid.ff/forcefield.itp"
This file is not optional, so failing to include anything makes further
problems. You need such a file. You are doing something non-standard, so
your burden of following directions, and/or understanding how the
include file and force field mechanism works is a bit higher than normal :-)
Mark
I get following error:
Program grompp, VERSION 4.5.4
Source code file: topio.c, line: 653
Fatal error:
Syntax error - File popc.itp, line 1
Last line read:
'[ moleculetype ]'
Invalid order for directive moleculetype
Can anyone help me out...Thanks in adv
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