Antechamber and Gaff
Setting up a complex of a number of PEG chain linked units I then run antechamber to obtain charges and input files.
The MD simulation uses igb=1.
After equilibrating to 300K I examine the MD output and the molecules show no interaction i.e. they seem to be frozen with no twisting and no vdW nor charge interactions. When running using a Dreiding force field for example in other MD packages there is a great deal of interaction. Can anyone advise what might be going wrong or would this be expected using the Gaff force field.
Steve
Dr S Bailey
Department of Physics
Lancaster University UK
Email: s.bailey.lancaster.ac.uk
Tel: +441524592844
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Received on Tue Jun 18 2013 - 05:30:02 PDT
