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Interaction Force between two proteins in MD simulation
#10215 04/11/06 07:03 AM
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leo Offline OP
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Dear All:

If I have molecule A and molecule B surrounded by explicit water molecules in MD simulation, Can CHARMM output the interaction force between A and B? Thanks.

-Leo

Re: Interaction Force between two proteins in MD simulation
leo #10216 04/11/06 04:00 PM
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rmv Online Content
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Those forces are computed as part of the integration, but they aren't saved or isolated from other forces. You could post-process using a loop over frames with the INTE command (energy.doc), followed by e.g. COOR FORCE COMP to estimate the forces from the interaction.


Rick Venable
computational chemist

Re: Interaction Force between two proteins in MD simulation
rmv #10217 04/12/06 04:15 PM
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leo Offline OP
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Thanks a lot. I do appreciate your help.


Moderated by  BRBrooks, lennart, rmv 

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