Qnifft compile, run

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

change the qnifft.parm

/nfs/home/enkhjargal/Docking/dock3.7/DOCK_GNU/DOCK/proteins/qnifft/src/source/qnifft/v2.2/qnifft22_289_pgf_64 qnifft.parm

cp /mnt/nfs/work/rstein/REC_DESOLV_test/convert_phi_to_dx.py .

python convert_phi_to_dx.py qnifft.electrostatics.phi qnifft.dx

/nfs/soft/chimera/current/bin/chimera receptor.crg.lowdielectric.pdb qnifft.dx

python ~tbalius/zzz.github/DOCK/proteins/blastermaster/phiTrim.py qnifft.electrostatics.phi box trim.electrostatics.phi