[gmx-users] Error

[asasa qsqs]

Dear Justin Lemkul,
Is the position restrain very important for NVT and NPT steps? I have an ionic liquid that made of 2 fragment, cation and anion, but cation fragment didn't restrain at the NVT and NPT steps. I did production posre.itp for cation and anion .gro file and included to topology file but just anion was restrained,what must i do?

Regards,

Mahdavi


On Tuesday, November 4, 2014 6:02 PM, asasa qsqs <sanaz_dr_m at yahoo.com> wrote:
 


Is the position restrain very important for NVT and NPT steps? I have an ionic liquid that made of 2 fragment, cation and anion, but cation fragment didn't restrain at the NVT and NPT steps. I did production posre.itp for cation and anion .gro file and included to topology file but just anion was restrained,what must i do?

Regards,

Mahdavi