[AMBER] more efficient TI rerun over existing trajectory

From: 杨明俊 <mjyang.dicp.ac.cn>
Date: Thu, 17 Oct 2019 11:25:04 +0800 (GMT+08:00)

Dear Everyone,

   I am studying a reweighting scheme with TI for relative hydration free energy calculation, for which I need to rerun the trajectory with a modified Hamiltonian. However, I haven't figured out an efficient way to rerun the trajectory. Currently, I firstly extract individual frames from the trajectory and then recompute the energy for this frame with different Hamiltonian. However, this is very painful when there are too many frames included in the trajectory. Does anyone know a way to do the rerun with TI over existing trajectory more efficiently?

Thanks in advance!

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Received on Wed Oct 16 2019 - 20:30:02 PDT
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