Ramachandran G wrote:
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.
This is not a useful description of the problem. The actual input/output,
complete with actual error messages, and perhaps the snapshot of the relevant
topology, is what is necessary to diagnose this issue.
Can anyone help me how to make necessary modification for tip5p water
model to work with charmm force field. Thank you.
Only if you can provide the above requested information.
-Justin
with regards,
Rama
--
========================================
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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