Jones de Andrade wrote:
Hi all.
I'm trying to implement a samll RB-potential for some molecules I'm
working with. I choosen to go following the files from opls-aa force
field included with gromacs. Unfortunatelly, I get this error:
"No default Proper Dih. types, using zeroes"
Which is quite strange, as the error latelly refers to the following lines:
CT CT CT F 3 0.65084 1.95253 0.00000 -2.60338
0.00000 0.00000
F CT CT F 3 5.02080 5.02080 0.00000 0.00000
0.00000 0.00000
And, for a final point that makes my doubt, I don't see any difference
between this lines and this ones from ffoplsaabon.itp from gromacs 3.3.1
itself:
CA CT CT NC 3 5.77183 -2.67148 0.95814
-4.05848 0.00000 0.00000 ;
CA CT CT NT 3 3.33465 -1.55226 2.82001
-4.60240 0.00000 0.00000
Could anyone give me some help on this issue, please?
I guess that you've mangled some format, either in your modifications to
the .itp file or your .top file. Read the relevant parts of Chapter 5
closely and compare with what you've done. We can't tell what the
problem is from the information you've provided so far.
Mark
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