computing forces on atoms by postprocessing a dcd file generated with FEP enabled

From: Harris, Robert C. (rocharri_at_UTMB.EDU)
Date: Wed Sep 03 2014 - 14:05:40 CDT

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I want to postprocess my dcd file to extract the forces on some of the atoms. However, the simulation was run with alchemical free energy perturbation, so the method I would normally use, using pairInteraction is not possible. Alternatively, I tried to output a forceDCDFile, but combining "run 0" to process the frames of my dcd file with "forceDCDFreq 1" did not generate a forceDCDFile. Is there any way that I can obtain this information from NAMD?

Robert Harris

• Next message: Kenno Vanommeslaeghe: "Re: Fwd: Reg: solvation in DMSO"
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