[gmx-users] error in equilibration

shiva birgani sh.birgani at gmail.com
Wed Feb 9 13:07:15 CET 2011


Dear Justin
I fallowed your tutorial of "Protein-Ligand Complex" to simulate a peptide
associated with acetic acid. All the step was good but in Equilibration
phase 1 I encountered with this error

WARNING 1 [file nvt.mdp, line unknown]:
  Unknown left-hand 'continuation' in parameter file

checking input for internal consistency...
calling cpp...
processing topology...
Generated 279 of the 1225 non-bonded parameter combinations
Excluding 3 bonded neighbours for Protein_A 1
turning all bonds into constraints...
Excluding 3 bonded neighbours for ACY 1
turning all bonds into constraints...
Excluding 2 bonded neighbours for SOL 6648
turning all bonds into constraints...
Excluding 1 bonded neighbours for NA+ 1
turning all bonds into constraints...
Excluding 1 bonded neighbours for CL- 0
turning all bonds into constraints...
NOTE:
  System has non-zero total charge: -9.999999e-01

processing coordinates...
double-checking input for internal consistency...
WARNING 2 [file "topol.top", line 1453]:
  For energy conservation with LINCS, lincs_iter should be 2 or larger.
  You can safely ignore this if your system doesn't have any
  LINCS-constrained bonds;
  for water molecules we normally use the analytical SETTLE algorithm
  instead.
Setting gen_seed to 261405
Velocities were taken from a Maxwell distribution at 300 K

There were 2 warnings

-------------------------------------------------------
Program grompp, VERSION 3.3.3
Source code file: grompp.c, line: 1132

Fatal error:
There were 1 error(s) processing your input
-------------------------------------------------------

how should I do correct it?
thanks in advance
Shiva
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