[gmx-users] electrons.dat for g_density

[Pedro Alexandre de Araújo Gomes Lapido Loureiro]

Your electrons.dat seems OK, except maybe for the lack of blank spaces?
Try

OW = 8 etc.

Regards.

Pedro.

2007/9/4, Shanshan Qin <sansanqin00 at mails.tsinghua.edu.cn>:
>
>  Dear gmx-users,I tried to analyse the electron density of pure water in a
> short simulation, ( about 100 ps), I constructed the electrons.dat like
> this:
>
> 3
> OW=8
> HW1=1
> HW2=1
>
> However,the system displayed"invalid line in datafile at line 1". The
> system contains only water,nothing else,and other function of g_density
> worked well in this system. I think it must be due to the electrons.dat,
> is there someone here kindly tell me where I am wrong?
> Thanks in advance.
>
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