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bharurn / mimicpy

Python based tools for preparing MiMiC QM/MM simulations
GNU General Public License v3.0
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Read MDP file in prepare.getInp() #26

Closed bharurn closed 4 years ago

bharurn commented 4 years ago

Read an MDP file/class in prepare.getInp() so that the timestep/nsteps information can be used in the CPMD script. Also, we can check for errors in the MDP script pertaining to running MiMiC.