Preparing the topology input file for DICE

Step 1

Paste a gaussian output in here:

Step 2

Solute Topolopy:

Crucial step. Choose the OPLS type number (opls_num) for each atom according to what makes sense for your molecule.

See your options in Atomtypes.txt and FF_nonbonded.itp .
For an Ethanol molecule:
H  in the hidroxile,        opls_num = 155
O  in the hidroxile,        opls_num = 154
C  connected to O,          opls_num = 157
C  connected to C, CH3 type opls_num = 135
H  in alkane,               opls_num = 140
# Atoms =

Possible OPLS numbers (according to the marvelous MKTOP)

Step 3

Solvent Topolopy:

Please choose a solvent:

Step 4

Final Topolopy: