GROMACS version:4.5.5
GROMACS modification: No
Hi Gromacs users,
I want to keep the water shape in the energy-minimization step.
The HO bond length of Tip4p_ice water is 0.9572 A
but after the minimization, the bond length usually becomes ~0.97 A
I tried the Shake constraint in the energy-minimization step, but it shows that there are some errors, it can not work in the energy-minimization step.
I am not sure where the problem is. Does anyone have any suggestions?