分子动力学软件选择.docVIP

分子动力学软件选择 There are widely used packages like AMBER, CHARMm and X-PLOR/amber/amber.html//CHARMm and X-PLOR both use the same forcefield. Ambers is different.If youre Wintel-bound, you could try Hyperchem, which has a freedownloadable demo: /products/hc5_features.htmlIt has a nice structure build capability (the other packages havepowerful languages, but can be intimidating to new users).OpenSource adherents can find a wealth of free packages at SAL, anexcellent site:/Z/2/index.shtmlMy personal favourites are MMTK, EGO and VMD/NAMD. I compiled a list of free and commerical pro