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vitroid / GenIce

A swiss army knife to generate proton-disordered ice structures.
MIT License
61 stars 20 forks source link

tip4p/ice #20

Open Bnn6 opened 6 hours ago

Bnn6 commented 6 hours ago

if I want the structure to satisfy the tip4p/ice force field,what kind of command should I use?

rusl2019 commented 5 hours ago

To make a 3x3x3 units of a ice Ih (1h) of TIP4P/Ice water in GROMACS .gro format:

genice2 1h --water ice --rep 3 3 3 > 1h.gro