import confEq as ce import thermEq as te import heatedTrial as trial import thermEqHeatUp as tehu temp = 400 density = .01709 baseFile_name = 'trypsin400' pdb_file = '../Resources/trypsinAlone.pdb' cudaIndex = '1' # trial.sim(temp, density, baseFile_name, 1, '../Output/trypsinHeatUp/thermEq400.chk', pdb_file, # cudaIndex, '../Output/' + baseFile_name + '/potentialEnergyData') for num in range(10, 11): chk_num = num - 1 chkpt_file = '../Output/' + baseFile_name + '/potentialEnergyData/' + baseFile_name + '_trial' + str( chk_num) + '.chk' trial.sim(temp, density, baseFile_name, num, chkpt_file, pdb_file, cudaIndex, '../Output/' + baseFile_name + '/potentialEnergyData')
import heatedTrial as trial import confEq as ce # print('ConfEq') '''ce.confEq(500, .01645, 1, '../Output/trypsinHeatUp/thermEq350.chk', '../Resources/trypsinAlone.pdb', '1', '../Output/trypsin350/confEq') trial.sim(500, .01943, 'trypsin350', 1, '../Output/trypsin350/confEq/confEq1.chk', '../Resources/trypsinAlone.pdb', '1', '../Output/trypsin350/potentialEnergyData')''' for num in range(6, 11): chk_num = num - 1 chkpt_file = '../Output/trypsin500/potentialEnergyData/trypsin500_trial' + str( chk_num) + '.chk' trial.sim(500, .01943, 'trypsin500', num, chkpt_file, '../Resources/trypsinAlone.pdb', '1', '../Output/trypsin500/potentialEnergyData')
import trypsSucRun as run import thermEqHeatUp as tehu import heatedTrial as trial # run.trypSucRun('../Resources/trypSuc2M.pdb', 300, '1', 'trypsinSuc300K_1M') '''tehu.thermEq(325, 325, .01625, '../Resources/trypSuc2M.pdb', '0', '../Output/trypsin500K_2M/heatUp', '../Output/trypsinSuc300K_2M/thermEq/thermEq1.chk') tehu.thermEq(350, 350, .01645, '../Resources/trypSuc2M.pdb', '0', '../Output/trypsin500K_2M/heatUp', '../Output/trypsin500K_2M/heatUp/thermEq325.chk') tehu.thermEq(375, 375, .01672, '../Resources/trypSuc2M.pdb', '0', '../Output/trypsin500K_2M/heatUp', '../Output/trypsin500K_2M/heatUp/thermEq350.chk') tehu.thermEq(400, 400, .01709, '../Resources/trypSuc2M.pdb', '0', '../Output/trypsin500K_2M/heatUp', '../Output/trypsin500K_2M/heatUp/thermEq375.chk') tehu.thermEq(425, 425, .01745, '../Resources/trypSuc2M.pdb', '0', '../Output/trypsin500K_2M/heatUp', '../Output/trypsin500K_2M/heatUp/thermEq400.chk') tehu.thermEq(450, 450, .01799, '../Resources/trypSuc2M.pdb', '0', '../Output/trypsin500K_2M/heatUp', '../Output/trypsin500K_2M/heatUp/thermEq425.chk') tehu.thermEq(475, 475, .01864, '../Resources/trypSuc2M.pdb', '0', '../Output/trypsin500K_2M/heatUp', '../Output/trypsin500K_2M/heatUp/thermEq450.chk') tehu.thermEq(500, 500, .01943, '../Resources/trypSuc2M.pdb', '0', '../Output/trypsin500K_2M/heatUp', '../Output/trypsin500K_2M/heatUp/thermEq475.chk')''' # def sim(temp, newDensity, type, run, chkpt_file, pdb_file, cudaIndex, saveFolder): temp = 500 density = .01709 baseFile_name = 'trypsin400K_2M' pdb_file = '../Resources/trypSuc2M.pdb' cudaIndex = '1' trial.sim(temp, density, baseFile_name, 1, '../Output/trypsin500K_2M/heatUp/thermEq400.chk', pdb_file, cudaIndex, '../Output/' + baseFile_name + '/potentialEnergyData') for num in range(2, 11): chk_num = num - 1 chkpt_file = '../Output/' + baseFile_name + '/potentialEnergyData/' + baseFile_name + '_trial' + str( chk_num) + '.chk' trial.sim(temp, density, baseFile_name, num, chkpt_file, pdb_file, cudaIndex, '../Output/' + baseFile_name + '/potentialEnergyData')
import confEq as ce import thermEq as te import heatedTrial as trial import thermEqHeatUp as tehu temp = 350 density = .01645 baseFile_name = 'trypsin350K_5M' pdb_file = '../Resources/trypsinPDBs/trypSuc5M.pdb' cudaIndex = '1' trial.sim(temp, density, baseFile_name, 1, '../Resources/trypsinSuc5M_Checkpoints/thermEq350.chk', pdb_file, cudaIndex, '../Output/' + baseFile_name + '/potentialEnergyData') for num in range(2, 11): chk_num = num - 1 chkpt_file = '../Output/' + baseFile_name + '/potentialEnergyData/' + baseFile_name + '_trial' + str( chk_num) + '.chk' trial.sim(temp, density, baseFile_name, num, chkpt_file, pdb_file, cudaIndex, '../Output/' + baseFile_name + '/potentialEnergyData')