Hi all again.<br><br>Sorry for bothering all you with this dihedrals subject.<br><br>Well, I'm trying this in my .itp file:<br><br>**************************************************************<br>[ dihedraltypes ]<br>
; i j k l funct phi (degree) cp (kJ/mol.rad^2) mult(n)<br> CT CT NT CT 1 0.00 1.25520 3.0 ;amber99<br> CT CT NT CT 1 180.00
2.00832 2.0 ;amber99<br> X CT NT X 1 0.00 1.25520 3.0 ;amber99 ;padrao<br> CT CT CT CT 1 0.00
0.75312 3.0 ;amber99<br> CT CT CT CT 1 180.00 1.04600 2.0 ;amber99<br> CT CT CT CT 1 180.00 0.83680 1.0 ;amber99
<br> F CT CT F 1 0.00 0.0000 3.0 ;amber99<br> F CT CT F 1 180.00 5.20800 1.0 ;amber99<br> X CT CT X 1
0.00 0.6530 3.0 ;amber original e 99 ;padrao<br>********************************************************************<br><br>But I just found that grompp is yelding this for me:<br><br>**********************************************************************
<br>processing topology...<br>WARNING 1 [file "../top/ff_amber_perF.itp", line 62]:<br> Overriding Proper Dih. parameters,<br> old: 0 1.2552 3 0 0 0<br> new: CT CT NT CT 1 180.00 2.00832 2.0<br><br>WARNING 2 [file "../top/ff_amber_perF.itp", line 65]:
<br> Overriding Proper Dih. parameters,<br> old: 0 0.75312 3 0 0 0<br> new: CT CT CT CT 1 180.00 1.04600 2.0<br><br>WARNING 3 [file "../top/ff_amber_perF.itp", line 66]:<br> Overriding Proper Dih. parameters,
<br> old: 180 1.046 2 0 0 0<br> new: CT CT CT CT 1 180.00 0.83680 1.0<br><br>WARNING 4 [file "../top/ff_amber_perF.itp", line 68]:<br> Overriding Proper Dih. parameters,<br> old: 0 0 3 0 0 0<br> new: F CT CT F 1
180.00 5.20800 1.0<br>*******************************************************************<br><br>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)?
<br><br>Thanks a lot in advance... Any help would be really welcome. :)<br><br>Sincerally yours,<br><br>Jones<br>