Qnifft compile, run: Difference between revisions
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COMPILE | COMPILE | ||
ssh <user>@psi | |||
export path = /nfs/soft/pgi/current/linux86-64/12.10/bin | |||
source /nfs/soft/pgi/env.csh | |||
cd $DOCKBASE/proteins/qnifft/src/source/qnifft/v2.2/ | |||
make clean | |||
make | |||
Revision as of 18:43, 30 November 2016
COMPILE
ssh <user>@psi
export path = /nfs/soft/pgi/current/linux86-64/12.10/bin
source /nfs/soft/pgi/env.csh
cd $DOCKBASE/proteins/qnifft/src/source/qnifft/v2.2/
make clean
make
USAGE
1. change the qnifft.parm
2. /nfs/home/enkhjargal/Docking/dock3.7/DOCK_GNU/DOCK/proteins/qnifft/src/source/qnifft/v2.2/qnifft22_289_pgf_64 qnifft.parm
3. cp /mnt/nfs/work/rstein/REC_DESOLV_test/convert_phi_to_dx.py .
4. python convert_phi_to_dx.py qnifft.electrostatics.phi qnifft.dx
5. /nfs/soft/chimera/current/bin/chimera receptor.crg.lowdielectric.pdb qnifft.dx
6. python ~tbalius/zzz.github/DOCK/proteins/blastermaster/phiTrim.py qnifft.electrostatics.phi box trim.electrostatics.phi