[gmx-users] SPC model for water, is suitable for amber03 force field?

Justin A. Lemkul jalemkul at vt.edu
Sat Feb 6 16:54:49 CET 2010

shahab shariati wrote:
> Dear Justin
> thanks for your attention
> therefore, should I use tip3p.itp file from 
> http://chemistry.csulb.edu/ffamber/ and spc216.gro from top in gromacs 
> program?

Per the link I provided earlier, any equilibrated, 3-point water configuration 
should do the job.  I believe the ffamber ports also contain a file called 
"ffamber_tip3p.gro" that can also be used, if you prefer, but really spc216.gro 
should do the job provided you equilibrate sufficiently with TIP3P parameters.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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