[gmx-users] Lipid-protein force field problem.

chris.neale at utoronto.ca chris.neale at utoronto.ca
Mon Jul 9 02:10:36 CEST 2007


If I understand your post, you would have been happy to simply solve  
the first problem?

I imagine that you should have commented out line 8 as well as line 9

I have no problem using lipid.itp directly (although I generally don't  
because there can be other problems there with scaling 1-4 coloumbics)

snippit from lipid.itp shows things that are commented out:
;;[ defaults ]
;;1       1

And the include section in my .top:
#include "/home/cneale/gromacs/top/ffgmx.itp"
#include "/home/cneale/gromacs/oplspope.top/lipid.itp"
#include "/home/cneale/gromacs/lipidstop/popc.itp"
#include "/home/cneale/gromacs/top/tip4p.itp"

#############

Still having problems? You could search your error message:
Found a second defaults directive, file "lipid.itp"
-or-
Overriding atomtype LO
With reasonable success








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