[gmx-users] error found when doing tpi calculations

[Yakun]

Dear all, 

I got the problem fixed already. 
I found the corresponding source code in tpi.cpp saying 

'''
.....
    if (a_tp1 - a_tp0 > 1 &&
        (inputrec->rlist < inputrec->rcoulomb ||
         inputrec->rlist < inputrec->rvdw))
    {
        gmx_fatal(FARGS, "Can not do TPI for multi-atom molecule with a twin-range cut-off");
    }
....
'''
Then I set rlist=rvdw=rcoulomb, problem solved. 
However, anybody know for my kind of system, is there any optimal parameters to get a better tpi results? Thanks in advance



> Dear all,
> I am using test particle insertion (tpi) method to calculate the henry constant for CO2 dissovling in spce water. I have read the manual and also a webpage (https://www.svedruziclab.com/tutorials/gromacs/6-tpi/). However, the last step 'gmx mdrun -deffnm tpi -rerun npt' gave me the following error message
> 'Fatal error:
> Can not do TPI for multi-atom molecule with a twin-range cut-off
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors'
> I guessed that I have make rvdw and rcoulomb different. But setting different data for rvdw and rcoulomb did not work. 
> Anyone know what I did wrong. Any advice? Thanks in advance
> 
> Yakun Chen
> 
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