LigParGen Forcefields

Importing data from the LigParGen service

15 minutes

Summary

As you will have already seen, the requirement of a full forcefield description for each molecule is one of the biggest differences between Dissolve and EPSR. That introduces a barrier in the set-up of your simulation, and while we provide a small selection of common or semi-specific forcefields (which is growing all the time as the code is applied to new problems) there will inevitably be many molecules for which these built-in forcefields aren’t suitable.

This example shows some basic usage of the LigParGen service offered by the Jorgensen group at Yale, from which you can extract a full forcefield for a target molecule, and bring it in to Dissolve.

Preparation

If, for some reason, the LigParGen service is offline we provide some test data here, and which is also included in the example data ( zip or tar.gz ).

Caffeine XML: Caffeine_D892BE.xml
Caffeine XYZ: Caffeine_D892BE.xyz

Save your input file under a sensible name in same directory as the example data

Let's begin!

LigParGen Forcefields

Summary

Preparation

Step 1 - SMILES Code

Step 2 - LigParGen Output

Step 3 - Import into Dissolve

Step 4 - Results

Exercises

Exercise 1 - Cook It

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