[gmx-users] Protein break after simulation

ISHRAT JAHAN jishrat17 at gmail.com
Sat Sep 9 07:50:05 CEST 2017

Dear all,
I have done 100ns md simulation of protein with drug using amber99sb.ff
with gromacs-5.1.4 version. After simulation i found my protein broken into
smaller parts in .gro file but when i load the final xtc file to pr.gro
molecule does not break. I have applied -pbc nojump ,cluster and whole but
unable to solve the problem.
Will anyone help me to solve the above problem.
Thanks in advance

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