AMBER Archive (2005)

Subject: Re: AMBER: Can GB and MS work correctly together in mmpbsa?

From: zhli_2000_at_126.com
Date: Fri Jul 15 2005 - 02:10:41 CDT

Hi,
  Thank you for the explanation. But Because there is an atom F in the
ligand, when I switch MS=1 to MS=0, mmpbsa cann't work correctly. The error
message is:
bad atom type: F

What should I do?
Thank you!

>
> If you switch MS=1 to MS=0, it should work. Energy decomposition does not
> work so far with a SAS calculation based on MS, but relies on another
> method approximating atomic surfaces starting from icosahedra.
> Best regards
>
> Holger
>
>>
>

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu