[gmx-users] Some Absolute Beginners Questions

Sascha Tayefeh sascha at pc.chemie.tu-darmstadt.de
Thu Apr 1 10:17:00 CEST 2004

  Hi everyone!

  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

  Sascha Tayefeh

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