Hi,
MM-PBSA is a trajectory post-processing analysis method. The
Poisson-Boltmann implicit solvent model is used by MM-PBSA, but is not
integral to that method. Simulations can be done with the PB implicit
solvent model, just as they can with the GB implicit solvent model. Have
you tried setting the input flags as recommended by the message? Did it not
work?
-Dan
On Fri, Mar 14, 2014 at 7:29 AM, Antoine Marion <
antoine.marion.univ-lorraine.fr> wrote:
> Dear Amber community,
>
> I am currently working on SEBOMD (SemiEmpirical Born-Oppenheimer Molecular
> Dynamics) simulations of small water clusters in gas phase at very low
> temperature.
>
> I was looking for a constraint that prevents my system to evaporate .
>
> The water cap procedure looks like a good candidate for this purpose
> (especially ivcap = 1).
> The problem is that this option seems to require the use of MM-PBSA.
>
> Here is the error message I get:
> " IVCAP == 1,5 only works with Poisson Boltzmann (igb=10 or ipb/=0)"
>
> I don't want to use MM-PBSA since, as far as I know, this method does not
> work for MD and has nothing to do with my purpose.
>
> Before I go deep into the code to make it work somehow, I was wondering if
> anyone has an idea to overcome this issue?
>
> Thanks in advance.
>
> Best regards.
>
> Antoine MARION
>
>
> --
> PhD Student
> SRSMC - UMR7565
> Université de Lorraine - CNRS
> Boulevard des Aiguillettes B.P. 70239
> F-54506 Vandoeuvre-les-Nancy, FRANCE
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Fri Mar 14 2014 - 07:30:03 PDT
