[gmx-users] nvt error

[Prajisha Sujaya]

*im running protein-ligand complex using GROMOS96 43a1 force field*

*while performing nvt step im getting this error, i have used
protein-ligand tutorial nvt file to run the complex*

Ignoring obsolete mdp entry 'title'

Back Off! I just backed up mdout.mdp to ./#mdout.mdp.5#

WARNING 1 [file nvt.mdp, line 44]:
  Unknown left-hand 'cutoff-scheme' in parameter file



ERROR 1 [file nvt.mdp]:
  With coulombtype = PME, rcoulomb must be equal to rlist
  If you want optimal energy conservation or exact integration use
PME-Switch

Generated 279 of the 1225 non-bonded parameter combinations
Excluding 3 bonded neighbours molecule type 'Protein'
turning all bonds into constraints...
Excluding 3 bonded neighbours molecule type 'UNK'
turning all bonds into constraints...
Excluding 2 bonded neighbours molecule type 'SOL'
turning all bonds into constraints...
Excluding 1 bonded neighbours molecule type 'CL'
turning all bonds into constraints...

NOTE 1 [file topol.top, line 22744]:
  System has non-zero total charge: -9.999998
  Total charge should normally be an integer. See
  http://www.gromacs.org/Documentation/Floating_Point_Arithmetic
  for discussion on how close it should be to an integer.



Setting gen_seed to 13237
Velocities were taken from a Maxwell distribution at 300 K

There was 1 note

There was 1 warning

-------------------------------------------------------
Program grompp, VERSION 4.5.5
Source code file: grompp.c, line: 1372

Fatal error:
There was 1 error in input file(s)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------

"Every Sperm is Sacred" (Monty Python)

 Please help me to rectify this error