[gmx-users] TFE solvent box

[David van der Spoel]

correafe at iq.usp.br wrote:
> Hi all,
> 
> We want to create and simulate a solvent box containing TFE. We have 
> already generated the TFE.gro file, and by using this file we created a 
> box containing 38 molecules of TFE (TFE_solv.gro). We created a file 
> TFE.top including the tfe topology (using tfe.itp, provided by GROMACS). 
> When we executed the grompp command to generate the .tpr file, there was 
> an error. It was shown the message below:
> ---------------------------------------------------------------------
> Fatal error:
> Atom type 'HO' not found !
> ---------------------------------------------------------------------
> Can anyone tell me how to solve this problem ?
> 
>                                                  Thanks a lot !
>                                                              Fernando
> 
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read chapter 5 of the manual, and do literature search for a better TFE 
model.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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