Hi all again. Sorry for bothering all you with this dihedrals subject.
Well, I'm trying this in my .itp file: ************************************************************** [ dihedraltypes ] ; i j k l funct phi (degree) cp (kJ/mol.rad^2) mult(n) CT CT NT CT 1 0.00 1.25520 3.0 ;amber99 CT CT NT CT 1 180.00 2.00832 2.0 ;amber99 X CT NT X 1 0.00 1.25520 3.0 ;amber99 ;padrao CT CT CT CT 1 0.00 0.75312 3.0 ;amber99 CT CT CT CT 1 180.00 1.04600 2.0 ;amber99 CT CT CT CT 1 180.00 0.83680 1.0 ;amber99 F CT CT F 1 0.00 0.0000 3.0 ;amber99 F CT CT F 1 180.00 5.20800 1.0 ;amber99 X CT CT X 1 0.00 0.6530 3.0 ;amber original e 99 ;padrao ******************************************************************** But I just found that grompp is yelding this for me: ********************************************************************** processing topology... WARNING 1 [file "../top/ff_amber_perF.itp", line 62]: Overriding Proper Dih. parameters, old: 0 1.2552 3 0 0 0 new: CT CT NT CT 1 180.00 2.00832 2.0 WARNING 2 [file "../top/ff_amber_perF.itp", line 65]: Overriding Proper Dih. parameters, old: 0 0.75312 3 0 0 0 new: CT CT CT CT 1 180.00 1.04600 2.0 WARNING 3 [file "../top/ff_amber_perF.itp", line 66]: Overriding Proper Dih. parameters, old: 180 1.046 2 0 0 0 new: CT CT CT CT 1 180.00 0.83680 1.0 WARNING 4 [file "../top/ff_amber_perF.itp", line 68]: Overriding Proper Dih. parameters, old: 0 0 3 0 0 0 new: F CT CT F 1 180.00 5.20800 1.0 ******************************************************************* What does it mean? What kind of mistake am I doing? Am I wrong, or definitelly gromacs still doesn't support multiple trigonometric dihedral potentials and then I really need to transform it on a RB-potential (and the reference I found on a web site is wrong)? Thanks a lot in advance... Any help would be really welcome. :) Sincerally yours, Jones
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