Qnifft compile, run: Difference between revisions

Revision as of 18:42, 30 November 2016

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

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

Revision as of 18:42, 30 November 2016 (view source) 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...")		Revision as of 18:42, 30 November 2016 (view source) Enkhjargal (talk \| contribs) No edit summary Newer edit →
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	~~**************~~ COMPILE ~~*************************~~		------------- COMPILE ----------------------------------

	1. ssh <user>@psi		1. ssh <user>@psi