Dear amber users
Recently I installed the AmberTools 15. When I tried to run a DFTB
calculation with sander module, I couldn't. The reason is that do not
recognised some atoms. In my case were 3 O atoms are recognised not as
oxygen but as ^.^.. As a consequence I have an additional atom type (7
instead of 6) with no parameters for it. I tried to copy de O-X.skf files
as ^.^.-X.skf, but the sander module do not recognised the new files
(although it ask for then). In previous versions of amber, you can run the
job without problem.
I'm almost sure that I installed all the updates fro ambertools, but right
now I can't access the website of amber to check if there is son update
related with this problem.
Thanks for your kind attention
Have a nice weekend
--
Dr. Emilio Lence Quintana
Organic Chemistry Department-CIQUS
University of Santiago de Compostela
15782 Santiago de Compostela, Spain
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Received on Fri Oct 02 2015 - 11:30:04 PDT
