On Wed, Apr 3, 2013 at 4:30 AM, Jan-Philip Gehrcke
<jgehrcke.googlemail.com>wrote:
> Hey Albert,
>
> with a search engine like http://bit.ly/10uN8R6 you find hundreds of
> results, pointing to various threads in the mailing list.
>
> Most helpful answers:
> http://archive.ambermd.org/201211/0319.html
> http://archive.ambermd.org/200701/0224.html
> http://archive.ambermd.org/201208/0464.html
> http://archive.ambermd.org/201208/0074.html
>
> So, try using inp=2 and radiopt=0 in the &pb section of the MMPBSA input.
>
Just a clarification -- this should be "inp=1" and "radiopt=0", since inp=2
is the default that forces radiopt=1. The problem with radiopt=1 in this
case is that there are no optimized radii for one of your atom types.
Ergo, the easiest solution is to just take it from the prmtop (i.e.,
radiopt=0).
Good luck,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Apr 03 2013 - 05:00:02 PDT
