38 lines
1.4 KiB
Tcsh
38 lines
1.4 KiB
Tcsh
#!/bin/csh
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#
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# Generated by CHARMM-GUI (http://www.charmm-gui.org) v3.7
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#
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# This folder contains a pre-optimized PDB structure and OpenMM inputs.
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# All input files were optimized for OpenMM v6.2 or above, so lower version of OpenMM can cause some errors.
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# You can get the latest development version of OpenMM at the git repository:
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# https://github.com/pandegroup/openmm
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set init = step4_input
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set equi_prefix = step5_equilibration
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set prod_prefix = step6_production
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set prod_step = step6
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# Equilibration
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set input_param = "-t toppar.str -p ${init}.psf -c ${init}.crd -b sysinfo.dat"
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python -u openmm_run.py -i ${equi_prefix}.inp ${input_param} -orst ${equi_prefix}.rst -odcd ${equi_prefix}.dcd > ${equi_prefix}.out
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# Production
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# The OpenMM check point file (.chk) cannot be used in a different machine environment.
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# So please make sure if you are using the same GPU and CUDA version of machine while doing additional
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# production steps with the check point file.
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set cnt = 1
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set cntmax = 10
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while ( ${cnt} <= ${cntmax} )
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@ pcnt = ${cnt} - 1
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set istep = ${prod_step}_${cnt}
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set pstep = ${prod_step}_${pcnt}
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if ( ${cnt} == 1 ) set pstep = ${equi_prefix}
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set input_param = "-t toppar.str -p ${init}.psf -c ${init}.crd -irst ${pstep}.rst"
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python -u openmm_run.py -i ${prod_prefix}.inp ${input_param} -orst ${istep}.rst -odcd ${istep}.dcd > ${istep}.out
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@ cnt += 1
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end
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