[gmx-users] How to add NaCl to bulk liquid water

[Justin A. Lemkul]

GZ Zhang wrote:
> Hi, All
> 
>      Given the configuration file of a bulk SPCE water system, how can I 
> add a Na+ and Cl- into it using some gromacs or vmd tool? I tried 
> autoionize tool in vmd, but failed due to no psf file; then I tried 
> autopsfgen tool, failed again due to no proper topology file that can 
> recognize SPCE water.  Thanks in advance !

Please see the man page for genion.

-Justin

> 
>      Guozhen
> 

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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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