回复： [gmx-users] No such moleculetype Na

[Mark Abraham]

On 11/12/2011 11:43 PM, yp sun wrote:
> The name of ion is different when using different force field You can 
> check which field force you use and find out how Na and Cl ion is 
> written in this force field.
>

The molecule name is constant over all force fields in the 4.5 series of 
GROMACS, and the molecule name is all that genion cares about. Atom and 
residue names might vary.

Mark

>
> Yeping Sun
> CAS Key Laboratory of Pathogenic Microbiology & Immunology
> INSTITUTE OF MICROBIOLOGY CHINESE ACADEMY OF SCIENCES
> NO.1 Beichen West Road,Chaoyang District,Beijing 100101,china
>
> --- *11年12月11日，周日, Setare Jiji /<jj.64fhony at yahoo.com>/* 写道：
>
>
>     发件人: Setare Jiji <jj.64fhony at yahoo.com>
>     主题: [gmx-users] No such moleculetype Na
>     收件人: gmx-users at gromacs.org
>     日期: 2011年12月11日,周日,下午5:17
>
>     Hi,
>     Thanks for your responding.
>
>     I checked my ions.itp file in which file sodium and chlorine ions
>     are as Na and Cl form.
>
>     Thus, I used genion as follows:
>
>     genion -s ions.tpr -o 1AKI_solv_ions.gro -p topol.top -nname Cl
>     -nn 8 -pname Na
>
>     Unfortunately, I encountered same fatal error.
>
>     any help will highly appreciated.
>
>
>     -----下面为附件内容-----
>
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