[gmx-users] pressure RMSD

roshanak starlight starlight.r77 at gmail.com
Thu Jul 21 08:07:33 CEST 2016


hello

i did npt mdrun for kalp-15 in dppc and then I analyzed the pressure
progression by using g_energy .i selected box-x and box-y and also pressure.

the average of boxes were almost 6/4 and RMSD was 0/097

but about pressure , average was 1/037 and RMSD was 203/282 !

about pressure : Why the RMSD is so great ( but average is near to
reference ) ?

thank you


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