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1 - 9 of 9 search results for KaKaoTalk:vb20 200 |u:wikis.ch.cam.ac.uk where 0 match all words and 9 match some words.

  1. Results that match 1 of 2 words

  2. Common setup problem : No Frequency Warning - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Common_setup_problem_:_No_Frequency_Warning
    NATOMS 68 COPYFILES perm.allow min.in coords.prmtop coords.inpcrd COPYOPTIM DIRECTION BA CONNECTREGION 1 2 200 CONNECTIONS 1 ITOL 10.0D0 NOFRQS GEOMDIFFTOL 0.3D0 EDIFFTOL 1.0D-4 ... 0 NOCISTRANS DIJKSTRA EXP DUMPALLPATHS CHECKCHIRALITY EDIFFTOL 1.0D-4

  3. Generating a GMIN Eclipse project - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Generating_a_GMIN_Eclipse_project
    Fixed line length (set it to something like 200 or so).

  4. Using BHINTERP to find minima between two end points - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Using_BHINTERP_to_find_minima_between_two_end_points
    Take care to change path to executable file (if necessary), values of NATOMS and maxe (the second parameter in BHINTERP, it should/can be about 200 smaller than energies of both

  5. Finding an initial path between two end points (minima) - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Finding_an_initial_path_between_two_end_points_(minima)
    1000 MAXBFGS 0.8 BFGSMIN 1.0D-6 BFGSTS 500 20 200 0.01 100 NEWCONNECT 2 4 3.0 30.0 30 5.0 NEWNEB 5 600 0.1 DIJKSTRA

  6. Relaxing existing transition states with new potential and creating…

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Relaxing_existing_transition_states_with_new_potential_and_creating_new_database
    odata.ts. DUMPVECTOR DUMPALLPATHS NOPOINTS NOHESS ENDHESS ENDNUMHESS MAXSTEP 0.1 TRAD 0.5 MAXBFGS 0.1 BFGSMIN 1.0D-7 PUSHOFF 0.1 UPDATES 200 STEPS 2000 BFGSSTEPS 30000 BFGSTS ... BFGSCONV 1.0D-7 UPDATES 200 STEPS 1000 BFGSSTEPS 30000 AMH.

  7. Global optimization of biomolecules using CHARMM - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Global_optimization_of_biomolecules_using_CHARMM
    7 CHMD 5 STEPS 200 1.0 STEP 0.7 0.0 SAVE 10 CHARMMTYPE toph19_eef1_perm.inp param19_eef1_perm.inp CHARMM! ... NUMLP NUMLPH 0! NCRTERM: cross-terms. 3. chmd.par. VERLET TIMESTEP 0.002 NSTEP 500 NPRINT 100 IPRFRQ 100 FIRSTT 500 FINALT 500 TWINDH 10.0

  8. Compiling Wales Group codes using cmake - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Compiling_Wales_Group_codes_using_cmake
    FORCE) set (FORTRAN_FREEFORM_FLAG "-Mfree" CACHE TYPE STRING) elseif(COMPILER_SWITCH MATCHES "gfortran") set (CMAKE_Fortran_FLAGS "-ffixed-line-length-200 -ffree-line-length-0" CACHE TYPE STRING FORCE) set

  9. Pathway Gap Filling Post-CHECKSPMUTATE - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/Pathway_Gap_Filling_Post-CHECKSPMUTATE
    BFGSTS 200 20 100 0.01 50 ENDHESS NOHESS BFGSSTEPS 10000 BFGSMIN 1D-3 MAXBFGS 1.0 AMBER12 extractedts.

  10. GMIN - Docswiki

    https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php/GMIN
    A typical example is:. VERL NSTEP 500 TIMESTEP 0.002 TWINDH 10.0 IEQFRQ 200 ICHECW 1 IASORS 0 IASVEL 1 FIRS 500 FINA 500.

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