A Python tool to set up relative free energy calculations in GROMACS
نویسندگان
چکیده
منابع مشابه
A Python tool to set up relative free energy calculations in GROMACS
Free energy calculations based on molecular dynamics (MD) simulations have seen a tremendous growth in the last decade. However, it is still difficult and tedious to set them up in an automated manner, as the majority of the present-day MD simulation packages lack that functionality. Relative free energy calculations are a particular challenge for several reasons, including the problem of findi...
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ژورنال
عنوان ژورنال: Journal of Computer-Aided Molecular Design
سال: 2015
ISSN: 0920-654X,1573-4951
DOI: 10.1007/s10822-015-9873-0