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... thanks to Fred Dyda, I inspected my parameter files and found a nbonds repel statement - this prevents the electrostatics from being calculated. Thanks to
Kay, are you using model_minimize.inp or something homemade? Ed. ... -- Edwin Pozharski, PhD, Assistant Professor University of Maryland, Baltimore ... When
Dear all, we've been using the *allhdg topology and parameter files in the hope of being able to minimize some models (without experimental data). However we
We are offering RapiData 2010, the twelvth offering of our popular course: Rapid Data Collection and Structure Solving at the NSLS: A Practical Course in
... I can confirm that the attached files are correcting the same issue on our CentOS-5 x86_64 machines. [tru@liberte cns_solve_1.21]$ ifort -V Intel(R)