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Generating Bias Matrix #14

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Cal-JWRW opened this issue May 3, 2023 · 1 comment
Open

Generating Bias Matrix #14

Cal-JWRW opened this issue May 3, 2023 · 1 comment

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@Cal-JWRW
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Cal-JWRW commented May 3, 2023

I have performed an Umbrella Sampling analysis on a membrane system in gromacs. My collective variable is the distance of a small molecule from the center of a membrane. Using the pullf file generated from gromacs how would I go about generating the bias force matrix for each of my 80 US windows?
@Cal-JWRW
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Cal-JWRW commented May 3, 2023

The units of my biassing forces are kJ/mol/nm^2 at 303.15 K so which conversion should be used to get them into the required units?

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