Qnifft compile, run

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Revision as of 18:42, 30 November 2016 by Enkhjargal (talk | contribs) (Created page with "**************** COMPILE *************************** 1. ssh <user>@psi 2. export path = /nfs/soft/pgi/current/linux86-64/12.10/bin 3. source /nfs/soft/pgi/env.csh 4. cd $D...")
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                                • COMPILE ***************************

1. ssh <user>@psi

2. export path = /nfs/soft/pgi/current/linux86-64/12.10/bin

3. source /nfs/soft/pgi/env.csh

4. cd $DOCKBASE/proteins/qnifft/src/source/qnifft/v2.2/

5. make clean

6. 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

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