Thanks, I will try it. I wish the number of water molecule is exactly the same as original prmtop files.
在2016年08月31 17时54分, "Bill Ross"<ross.cgl.ucsf.edu>写道:
The units in the prmtop may not be what you expect. It would be safer to
update your input file and regenerate prmtop/inpcrd from that, then use
the new prmtop with your latest coordinates. Diff the prmtops and you
should only see the charge difference.
Bill
On 8/31/16 1:49 AM, windy wrote:
> 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?
>
> Chen
>
>
>
>
>
>
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Received on Wed Aug 31 2016 - 19:00:02 PDT
