[gmx-users] Can we calculate rmsd from after energy minimization?

Seera Suryanarayana palusoori at gmail.com
Mon Dec 1 07:19:06 CET 2014


Dear Gromacs Users

I would like to know whether  it possible to calculate rmsd immediately
after energy minimization step, in other words from em.tpr and em.trr file.

I tried to calculate the rmsd by using above mentioned files, but I have
got nothing.

If it is possible to calculate the rmsd from the energy minimized
structure, kindly tell me how do we do it.

Thanks in advance
Surya
Graduate student
India.


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