howto:biochem_qmmm
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Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
howto:biochem_qmmm [2017/07/21 15:07] – Added section on moving enzyme residues to QMQM for enzyme residue dvanrompaey | howto:biochem_qmmm [2017/08/02 07:06] – dvanrompaey | ||
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Visualize your simulation to check for any abnormalities. Take a look at the output file, paying extra attention to any warnings you might receive. Note: CP2K will warn you about missing forcefield terms. You can have CP2K output these using '' | Visualize your simulation to check for any abnormalities. Take a look at the output file, paying extra attention to any warnings you might receive. Note: CP2K will warn you about missing forcefield terms. You can have CP2K output these using '' | ||
- | In the next step we will perform 5 ps of dynamics in the NVT ensemble, to equilibrate the temperature of our simulation using this '' | + | In the next step we will perform 5 ps of dynamics in the NVT ensemble, to equilibrate the temperature of our simulation using this '' |
The next step is simulating our system in the constant pressure NPT ensemble to get the correct dimensions for our cell. '' | The next step is simulating our system in the constant pressure NPT ensemble to get the correct dimensions for our cell. '' | ||
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changeLJSingleType @4843 0.3019 0.047 | changeLJSingleType @4843 0.3019 0.047 | ||
- | parmout | + | outparm |
quit | quit | ||
</ | </ |
howto/biochem_qmmm.txt · Last modified: 2024/01/03 13:13 by oschuett