Hello,
I have a follow-up question. In order to run MM-GBSA, I removed all the
waters and ions, which made the system net charge not zero (-16.000). How
can I solve this problem? Looking forward to your reply.
Best regards,
Rui
On Thu, Dec 12, 2019 at 7:31 PM Rui Chen <rchen6.ualberta.ca> wrote:
> Hello,
>
> I am running MM-GBSA for the first time. I got a CalcError, please find
> the output file attached. I also attach the mdin file, it includes some
> parameters. The third file is a script file to run the calculation. All the
> waters, ions, glycans were stripped from these four topology files. Could
> you please help me solve the problem?
>
> Looking forward to hearing from you.
>
> Best regards,
> Rui
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Dec 13 2019 - 20:00:02 PST
