[gmx-users] How to change to heavyh in an equilibrated system
ramon.crehuet at iqac.csic.es
Fri Jul 6 11:01:30 CEST 2018
For testing reasons, I would like to compare a system that I have setup using heavy hydrogens (-heavyh option in pdb2gmx) to exactly the same system without using heavy hydrogens.
I could redo all the system setup starting from the pdb2gmx, but I would like to avoid that. That setup was tedious and I would like to start from the exactly the same coordinate file.
I could write a script to change the atom masses in the .itp files, but again, this doesn't seem the easiest way.
Is there a way to generate a new topology from the equilibrated .gro or .tpr file? (when simply feeding these files to pdb2gmx the ions are not recognized).
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