[gmx-users] Is the AMBER or CHARMM Force field running in GROMACS

Michel Cuendet michel.cuendet at epfl.ch
Thu Jul 15 11:06:58 CEST 2004

You can use Amber ff in gromacs, but be careful with the water. tip3p 
water converted with ambconv give very strange results for the pressure, 
and can even induce protein tearing apart (see previous postings on this 
list). To cure this problem, you have to replace the tip3p masses by the 
spc masses in your topology. This strange sensitivity of gromacs to the 
water atom masses is still an unsolved problem...



Michel Cuendet
Laboratory of Computational Biochemistry and Chemistry
Institute of Chemical Sciences and Engineering
Swiss Federal Institute of Technology in Lausanne (EPFL)
CH-1015 Lausanne						
Switzerland                         	Phone : +41 1 693 0324

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