SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"
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431 to 440 of 793 Results
npt.mdp
Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"
Unknown - 2.6 KB - MD5: 54b040cdb9ce956fdbbba33293d53a33
GROMACS input file
nvt.mdp
Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"
Unknown - 2.3 KB - MD5: cb17b8953667ff518d68f0c49962a807
GROMACS input file
peg.itp
Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"
application/vnd.shana.informed.formtemplate - 3.8 KB - MD5: dbad88c084fca0317e10af3c98c54e48
GROMACS force field file
README.md
Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"
Markdown Text - 5.5 KB - MD5: 086ff41f176ff1ee54a2757c8613fced
Instruction for using this repository
run.mdp
Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"
Unknown - 2.6 KB - MD5: 8d231df4fdee877dac0014a7492fccc8
GROMACS input file
run_with_condor_coarse_grained.sh
Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"
Shell Script - 1.7 KB - MD5: 39a29f3ba3ed379fb221a88abd03d8bf
Bash file to run Espresso simulations on condor
run_with_condor_coarse_grained_viscosity_angular_potential.sh
Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"
Shell Script - 1.8 KB - MD5: b1fac1266d527e59dadaa97d0ccc104e
Bash file to run Espresso simulations
simulate_peg_coarse_grained.py
Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"
Python Source Code - 9.7 KB - MD5: e0f3d02c07a9cf67a26398afd002a719
Python script for Espresso simulations
simulate_peg_coarse_grained_viscosity_measurements_angular_potential.py
Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"
Python Source Code - 9.1 KB - MD5: e1a338e769fc3d67d2fad59fac30c405
Python script for Espresso calculation of viscosity
simulation_PEG_H2O_all_atom.sh
Mar 13, 2023 - Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"
Shell Script - 532 B - MD5: 97322904134c9f6a62f531a6799e5da3
Bash script to execute NMR measurement in GROMACS
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