[gmx-users] Error in mdrun
Hanin Omar
hanin_omar85 at yahoo.com
Wed May 8 18:44:55 CEST 2019
Hi allI am trying to run md simulation of a 83 residue protein with AMBER99SB-ILDN protein forcefield and TIP3P water model, i am adding orientation restraint to my protein alone however when i run NVT equlibration i get this errorFatal error:
Found 5384 copies of a molecule with orientation restrains while the current
code only supports a single copy. If you want to ensemble average, run
multiple copies of the system using the multi-sim feature of mdrun.
To my understanding this means that gromacs is applying the RDC restraints on all water molecule which is weird cause in my topology file i added the restraint file before including the water topology like this:; Include RDC restraint file
#include "RDC-restraint.itp"
; Include water topology
#include "amber99sb-ildn.ff/tip3p.itp" also in my mdp file i have this section:;Options for orientation restraint
orire = yes
orire-fc = 1 ; Orientation restraints force constant
orire-tau = 0 ; Turn off time averaging
orire-fitgrp = backbone
is their something i need to add so that gromacs apply the rdc restraint only on the protein.i really appreciate the helpThank you
Hanin OMar
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