SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"
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601 to 610 of 773 Results
condor_script.cmd
Jul 20, 2022 - Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"
Unknown - 4.1 KB - MD5: 6bddff4d38d77d4f7c075b7cdb608a0a
Condor script to run the simulations
condor_script_large.cmd
Jul 20, 2022 - Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"
Unknown - 55.3 KB - MD5: 2e3c6b7974b0604fceae0632183a9afb
Condor script to run the simulations
end_to_end_KG.py
Jul 20, 2022 - Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"
Python Source Code - 9.4 KB - MD5: eceb54902de6a8af5e0779d3173d3e6b
Base simulation script
espresso.txt
Jul 20, 2022 - Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"
Plain Text - 91 B - MD5: fa50fd012e797dbb9fd950cee082e756
ESPResSo web page and commit used
plot.py
Jul 20, 2022 - Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"
Python Source Code - 11.0 KB - MD5: b1c5b77af38f0f98c8738c8351953d6c
processed_data.tar
Jul 20, 2022 - Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"
TAR Archive - 2.8 MB - MD5: a159e8f09a462a29a4017671a7c905b6
reflecting-wall.patch
Jul 20, 2022 - Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"
text/x-patch - 5.3 KB - MD5: d76b4b5b6a7d66a1fea6fc52efd635af
git patch to add the reflecting walls
PN 3-8(Universität Stuttgart)
Jul 5, 2022
Use of physically-based surrogate models to accelerate the optimization of classical force fields and development of new reduced order models for transport properties based on entropy scaling. Machine-learned models for transport properties will be developed with an increasing data-base of simulated force field parameters and substances.
buildHybrid_doc.pdf
buildHybrid_doc.pdf
May 4, 2022 - Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'
Adobe PDF - 313.9 KB - MD5: 847b17bd3bd4b303e5d37faf6e5ab4b7
documentation of buildHybrid.py
buildHybrid.py
May 4, 2022 - Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'
Python Source Code - 105.6 KB - MD5: 5765a6709bd73ed2ea1b7755c18db7ac
Python tool to prepare perturbation topologies for GROMOS
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