Re: [AMBER] Calculation halted on pmemd.cuda

From: 库米尔 <>
Date: Sun, 28 Mar 2021 15:22:04 +0800 (GMT+08:00)

Dear Carlos
Thanks Carlos for the prompt reply. Am trying to simulate coagulation of cellulose/[Bmim][Cl] ionic liquid solution to cellulose solid film in water and aqueous ethanol solution coagulants. The cellulose comes from GLYCAM website, generated ionic liquid. ethanol from Avogadro, did the optimization and RESP calculations on Guassian. RESP charges, frcmod, libraries with antechamber and xleap and finally packed the components with packmol to generated simulation box. The tip3p water model was not giving me the desired number of water molecules(4752) using the solvate function with buffer so I generated the water molecules, optimized and derived RESP charges similar to the other components described above. I hope the explanation has been thorough Sir?

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Received on Sun Mar 28 2021 - 00:30:02 PDT
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