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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Received on Fri Mar 14 2014 - 06:30:03 PDT
