GROMACS version: 2020
GROMACS modification: Yes/No
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The CHARMM36m contains spc/spce/tip3p/tip4p.itp files. Which water model is preferred? I am simulating a 400-residue protein in an aqueous solution.
I got it. I saw it is said in the “watermodels.dat” file
tip3p TIP3P TIP 3-point, recommended, by default uses CHARMM TIP3 with LJ on H
tip4p TIP4P TIP 4-point
tip5p TIP5P TIP 5-point
spc SPC simple point charge
spce SPC/E extended simple point charge
Hi,
CHARMM is parametized in line with TIP3P CHARMM model. Thus TIP3P (as defined in the CHARMM36m force field directory) has to be used with CHARMM36m force field
Best regards
Alessandra
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