[AMBER] change the atom charge in a restart simulations

From: windy <chxp_moon.163.com>
Date: Wed, 31 Aug 2016 16:49:25 +0800 (CST)

Hi, everyone,

     I have a restart file from a fixed simulations and I'd like to start a new free MD simulations by update the substrate charge. Because the charge of fixed simulations is obtained from the fixed optimization and maybe not very reliable.

     I would edit the original prmtop file directly used by the fixed simulations and I update the substrate charge in the section of "%FALG CHARGE" to the new charge. Is anything else would also be updated? In other words, is there any other section related to the CHARGE and must updated along the new charge?


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Received on Wed Aug 31 2016 - 02:00:03 PDT
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