[gmx-users] tip5p in ffcharmm

[Justin A. Lemkul]

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
> 

-- 
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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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