[gmx-users] hydrogen bond calculation problem

2013-11-11 Thread Sushma Yadav 
Dear gromacs users,

I have NaCl-water system of finite concentration .I want to calculate
water-water hydrogen bond in the first solvation shell around ion..So I
used g_hbond -shell option.For single ion in water,its easy to
calculate..But say,for water-water hydrogen bonds around two Na+ ions,it is
saying to Select one atom for shell. Although I have more than 1 Na+ ions
and I want to see water-water hydrogen bond around all Na+ ions
simultaneously.Is it possible to take solvation shell of each ion at a same
time?


Thanks in advance.

Regards,
*Sushma*
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[gmx-users] Chlorate ion force field

2013-07-15 Thread Sushma Yadav 
Dear users,

How do I get the force-field for ClO4- ion in the gromacs?

Thanks in advance.
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