gmx_MMPBSA has been tested with GROMACS 4.6.7, 5.1.2, 2018.3, and 2020.4, although it should run smoothly with any GROMACS present in the PATH and that is compatible with the files you are using. import datetime import calendar as cal import sys from PyQt5 import QtCore from PyQt5.QtWidgets import QApplication, QDialog, QMainWindow, QMessageBox, QTableWidgetItem from PyQt5.uic import loadUi from matplotlib. gmx_MMPBSA also requires GROMACS (series 4.x.x or 5.x.x or 20xx.x) to be installed in your computer, and the shell environment correctly set up for GROMACS. In case AmberTools20/21 is not the default Amber in your computer, just make sure to source AmberTools20/21 before installing/updating/running gmx_MMPBSA. Of note, you can have more than one AmberTools installed in your machine. You can check Amber web page for a detailed installation guide. Gmx_MMPBSA requires AmberTools20 or 21 to be installed in your machine with Python3, and the shell environment correctly set up for Amber. Entropy calculations Entropy calculations.Mycalamide A Bound to the Large Ribosomal Subunit. Protein-ligand complex embedded in membrane.COVID-19 related proteins COVID-19 related proteins.Installation Installation Table of contents.
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