[gmx-users] HIS as HID or HIE

[antonia vyrkou]

Hello,



I am using GROMACS 5.1.4 and while trying to convert a .pdb file to .gro I
get the error message

“Fatal error:

Atom HD1 in residue HIS 66 was not found in rtp entry HIE with 17 atoms

while sorting atoms.”

Is it not possible to treat some HIS molecules as HID  (where HD1 exists)
and dome as HIE (instead of HD1 there is HE2)?



Thank you

Antonia