[gmx-users] Some Absolute Beginners Questions
sascha at pc.chemie.tu-darmstadt.de
Thu Apr 1 10:17:00 CEST 2004
I'm planning to start my first steps in MD. My goal is to simulate
membrane proteins in a bi-lipid layer and solute. I may choose from any
computer architecture I want to (incl SP2).
* Reading papers by SANSOM et al., I've noticed they use groMACS for
simulations. However, they use groMOS force fields. Are those
force-field parameters included within the free distribution of groMACS?
If not: where to get them?
* Most people use CHARMm rather than groMACS/groMOS for this kind of
simulation. I've read, that groMACS is thought to be much faster than
others (incl. CHARMm?). Is it this speed, why some people prefer
groMACS? Or is it just philosophy? Anyway, what would you regard as the
main advantage of groMACS for those kind of simulations?
Thanks in advance
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