Hi,
I ran MD on a protein in its solvent environment and want to calculate the
energy of the protein alone during the trajectory.
I used cpptraj to create a topology (prmtop) file of the protein alone and
the trajectory file for protein alone.
When I visualize the protein only trajectory with protein only prmtop file
using VMD, I am able to visualize the protein trajectory. However, when I
use these files in sander to get the energies using imin=5, I get the
following error:
At line 244 of file rdparm.F90 (unit = 8, file = 'protein.prmtop')
Fortran runtime error: Bad value during integer read
How do I resolve this?
Thanks,
Jennifer
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Received on Tue Apr 10 2018 - 17:30:02 PDT
