[gmx-users] tip5p in ffcharmm

[Ramachandran G]

Hi gmx users,
     Since i wanted to use 'TIP5P' water model along with charmm forcefield,
i modified the 'tip5p.itp' file according to other existing force field in
gromacs
And i have made the following changes in the   'ffcharmm27_ffnb.itp'

#ifdef HEAVY_H
OWT5    8       9.951400        0.0     A       3.15365e-01
6.48520e-01     ; TIP4p O
HWT5    1       4.032000        0.52    A       0.0     0.0     ; TIP5p H
MWT5    0       0.000000        -1.04   A       0.0     0.0     ; TIP 4p
vsite
MWT5    0       0.000000        -1.04   A       0.0     0.0     ; TIP 4p
vsite
OW      8       9.951400        -0.82   A       3.16557e-01
6.50194e-01     ; SPC 0
HW      1       4.032000        0.41    A       0.0     0.0; SPC H
#else


But still while preparing the 'tpr' file it give many warning and my
simulation run get crashed and does not go for completion.
Can anyone help me how to make necessary modification for tip5p water model
to work with charmm force field. Thank you.

with regards,
Rama
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