Add ability to read gbnsr6 output. Add new output format keywords to 'avg' command. - #1191
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September 3, 2026 09:50
…n the backend for DataIO_Mdout
…r to override the default formatting
…nd addition of ffmt, fwidth, and fprec keywords to avg.
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Version 7.11.1.
Adds the ability to read energies from the output of the Amber
gbnsr6program, since this is currently the only way to get GB6 energies (for e.g. comparing to MMPBSA.py).Also adds 3 new keywords to the
avganalysis command:The 'ffmt' keyword can be used to change the default floating point output format to GEN=general, DBL=double, or SCI=scientific.
The 'fwidth' and 'fprec' keywords can be used to change the default floating point output width and precision.
Updates documentation.