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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