Difference between revisions of "MSL Programs::repackSideChains"
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==repackSideChains== | ==repackSideChains== | ||
A program to repack side chains of an input structure. | A program to repack side chains of an input structure. | ||
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==Options== | ==Options== | ||
| − | -- | + | --pdbfile FILE.pdb PDB structure to analyze |
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==Examples== | ==Examples== | ||
| − | > '''repackSideChains --pdb | + | > '''./repackSideChains --pdbfile 1A2J-for-repack-mini.pdb --rotlibfile rotlib-bonded_vdw_hb.txt --charmmtopfile top_all22_prot.inp --charmmparfile par_all22_prot.inp --hbondparfile canonical.inp --excludeenergyterm CHARMM_ELEC --printstats true --includecrystalrotamer true --ALA=-1 --GLY=-1 --PRO=-1 --outputpdbfile 1A2J_with_cr_except_elec''' |
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.... | .... | ||
Revision as of 22:57, 18 November 2011
repackSideChains
A program to repack side chains of an input structure.
Options
--pdbfile FILE.pdb PDB structure to analyze
Details
repacking will ...
Examples
> ./repackSideChains --pdbfile 1A2J-for-repack-mini.pdb --rotlibfile rotlib-bonded_vdw_hb.txt --charmmtopfile top_all22_prot.inp --charmmparfile par_all22_prot.inp --hbondparfile canonical.inp --excludeenergyterm CHARMM_ELEC --printstats true --includecrystalrotamer true --ALA=-1 --GLY=-1 --PRO=-1 --outputpdbfile 1A2J_with_cr_except_elec
....
