DICE topology

How to do it:

Paste the Gaussian 03/09 *standard* output content including the CHELPG charges and check the result.
Press the button to load data.
Define the atomtypes for each atom. Press Update Force Field
Select the solvent.
Press Get Topology
If Firefox does not work, try Google Chrome, and vice-versa

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)

opls_number	num	Atom	Z	rx	ry	rz	charge (e)	epsilon (kcal/mol)	sigma (Angs)
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Preparing the topology input file for DICE

How to do it:

Step 1

Paste a gaussian output in here:

Step 2

Solute Topolopy:

Step 3

Solvent Topolopy:

Step 4

Final Topolopy:

opls_number	num	Atom	Z	rx	ry	rz	charge (e)	epsilon (kcal/mol)	sigma (Angs)
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opls_number	num	Atom	Z	rx	ry	rz	charge (e)	epsilon (kcal/mol)	sigma (Angs)
	1
	2
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opls_number	num	Atom	Z	rx	ry	rz	charge (e)	epsilon (kcal/mol)	sigma (Angs)
	1
	2
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