Dear All
I would like to announce the availability of XCamShift (XCS) v1.0, an xplor-nih
compatible version of the Camshift chemical shift forcefield. To quote from
the manual
• It is very thoroughly tested against the original camshift implementation in
almost
and has a large and full test suite which checks that XCS produces
results that are
identical with those form camshift in almost.
• XCS uses cython to give a forcefield with native performance written in python
• XCS provides extensions against the standard camshift forcefield including
the ability to carry out
ensemble calculations, weighting of shift terms and variable well
widths to allow for variation in
statistical errors in measured chemical shift.
• XCS is modular and individual chemical shift terms can be re weighted during
calculations and there
is scope for whole components of the force field [e.g hydrogen
bonding, aromatic ring currents etc]
to be modified or replaced independently.
• XCS provides simple human readable files defining the components of the force
field.
• XCS is open source and is free software under the Library Gnu Public License
(LGPL)
The website is at http://locsmith.github.io/xcamshift/ and has links for
downloads of x86_64 builds for linux and osx are available along with the
source code.
enjoy
regards
gary
--
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Dr Gary Thompson [Leeds Biological NMR Facility]
Astbury Centre for Structural Molecular Biology,
University of Leeds,
Leeds, LS2 9JT, West-Yorkshire, UK Tel. +44-113-3433024
email: [email protected]<mailto:[email protected]>
Fax +44-113-3431935
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