- Posts: 2
error with creating .itp file
- Emma
-
Topic Author
- Offline
- Fresh Boarder
Less
More
12 years 11 months ago #674
by Emma
error with creating .itp file was created by Emma
i am trying to use the martini ff, to simulate a protein
when i tried to execute the first grompp command:
grompp -f 1ys1.mdp -c 1ys1cg.pdb -p top1ys1.top -o minim.tpr
the following error appears:
Fatal error:
Syntax error - File 1ys1.itp, line 14
Last line read:
'[moleculetype]'
Invalid order for directive moleculetype
i can not untherstand which is the mistake i am making...
how can i change the .itp or .top file in order to make them work?
thanks a lot in advance! =)
when i tried to execute the first grompp command:
grompp -f 1ys1.mdp -c 1ys1cg.pdb -p top1ys1.top -o minim.tpr
the following error appears:
Fatal error:
Syntax error - File 1ys1.itp, line 14
Last line read:
'[moleculetype]'
Invalid order for directive moleculetype
i can not untherstand which is the mistake i am making...
how can i change the .itp or .top file in order to make them work?
thanks a lot in advance! =)
Please Log in or Create an account to join the conversation.
- xavier
-
- Offline
- Admin
Less
More
- Posts: 416
12 years 10 months ago #681
by xavier
XAvier.
Replied by xavier on topic error with creating .itp file
That probably means that you did not include the proper itp files inside your topology. It could well be that the force field file is not included.Emma wrote: i am trying to use the martini ff, to simulate a protein
when i tried to execute the first grompp command:
grompp -f 1ys1.mdp -c 1ys1cg.pdb -p top1ys1.top -o minim.tpr
the following error appears:
Fatal error:
Syntax error - File 1ys1.itp, line 14
Last line read:
'[moleculetype]'
Invalid order for directive moleculetype
i can not untherstand which is the mistake i am making...
how can i change the .itp or .top file in order to make them work?
thanks a lot in advance! =)
XAvier.
Please Log in or Create an account to join the conversation.
Time to create page: 0.089 seconds