[gmx-users] Adding Ions

[Justin A. Lemkul]

simon sham wrote:
> Hi,
> I have tried to add NaCl into my system in the 4.5.1 version to balance 
> the total charge, and used OPLS forcefield.
> In the topol file file, it has CL- but no NA+. However, when I ran 
> grompp_d, it gave me the following error message:
> 
> Program grompp_d, VERSION 4.5.1
> Source code file: toppush.c, line: 1987
> 
> Fatal error:
> No such moleculetype CL-
> 
> It did not happen when I used 4.0.7 version.
> 
> I checked the top.itp file and CL- is defined.
> 
> Any clue on how to fix it?
> 

Not without seeing the commands you gave that produced this error.  Please copy 
and paste directly from your terminal.

-Justin

> Best,
> 
> Simon
> 
> 
> 

-- 
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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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