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')