| Updated files for mpi build |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
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| Added content to manual files |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
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| Merge branch 'master' into create_manual |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
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| Finished fix for mmpbsa_analyzer |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
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| Merge remote branch 'repo/fork_new_molsurf' |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Merge branch 'master' into create_manual |
kd0kfo
as David Coss (diracnix)
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over 13 years ago
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| Merge branch 'master' into fork_new_molsurf |
kd0kfo
as David Coss (diracnix)
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over 13 years ago
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| Incremented revision number for change to mmpbsa_analyzer's output |
kd0kfo
as David Coss (diracnix)
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over 13 years ago
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| Working on updating calculation of statistics with new molsurf |
kd0kfo
as David Coss (diracnix)
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over 13 years ago
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| Added a clear function to EMap for easy "zeroing" of data |
kd0kfo
as David Coss (diracnix)
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over 13 years ago
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| Added input filename option to usage statement |
kd0kfo
as David Coss (diracnix)
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over 13 years ago
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| Added content for an mmpbsa_analyzer man page |
kd0kfo
as David Coss (diracnix)
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over 13 years ago
|
| Merge branch 'master' into create_manual |
kd0kfo
as David Coss (diracnix)
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over 13 years ago
|
| Working on manual... |
kd0kfo
as David Coss (diracnix)
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over 13 years ago
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| Added missing includes |
kd0kfo
as David Coss (diracnix)
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over 13 years ago
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| Started a docbook for use as an mmpbsa manual. |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
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| Fixed command argument problem in winfork |
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over 13 years ago
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| Restored mmpbsa's original verbosity |
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over 13 years ago
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| Updated for windows usage |
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over 13 years ago
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| Added a program that will calculate surface area from standard input given x, y, z coordinates and radii for atoms in columns, one atom per line |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
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| Working on windows version of "forked" molsurf. Currently it's possible for molsurf to hang in windows. |
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over 13 years ago
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| Restructured MMPBSA so that 1.) PB and SA are completely separate calculations in MeadInterface and 2.) multithread is not an option. |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
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| Working on windows portion of "fork" procedure |
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over 13 years ago
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| Adapted the posix molsurf wrapper to capture molsurf's stdout and stderr to a temporary file and then remove that file. |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
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| Added molsurf dependency in Makefile.am which was mistakenly omitted |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Added posix version of the molsurf fork to mmpbsa |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Tagged changes I have made in molsurf |
kd0kfo
as David Coss (hostname: hal9000)
|
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over 13 years ago
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| Edit molsurf.{c,h} to be able to be hooked into mmpbsa. |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Added molsurf from AmberTools (1.4) to repo (allowed per GPL) |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Added fix to count snapshot routine |
kd0kfo
as David Coss (hostname: hal9000)
|
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over 13 years ago
|
