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
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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