On 21/06/2011 3:03 PM, bharat gupta wrote:
Now I changed the .top file in this way and I am getting this error now :-
change :- ; Include forcefield parameters
#include "charmm27.ff/forcefield.itp"
;Include ligand topology
#include "PTR.itp"
[ moleculetype ]
; Name nrexcl
Protein_chain_A 3
=====================
error:-
Ignoring obsolete mdp entry 'title'
Back Off! I just backed up mdout.mdp to ./#mdout.mdp.8#
Generated 23220 of the 23220 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 1
Generated 20092 of the 23220 1-4 parameter combinations
Excluding 3 bonded neighbours molecule type 'Protein_chain_A'
-------------------------------------------------------
Program grompp, VERSION 4.5.4
Source code file: toppush.c, line: 1987
Fatal error:
No such moleculetype LIG
For more information and tips for troubleshooting, please check the
GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
You have to make an attempt to solve your own problems :-) We have
better things to do than oversee every move you make. Follow that link
and read about this issue.
Mark
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
