CAN'T FIND BOND PARAMETERS FOR BOND FE - S

From: surendra negi (negi009_at_yahoo.com)
Date: Fri Sep 02 2005 - 15:36:43 CDT

Hi,
 I am trying to run a NAMD simulation using Fe-S
patch. psfgen generate pdb and psf files without any
error message. But When I am running the minimization
I am getting following error related to Fe-S bond
parameter.
Do i need to add Fe-S bond parameter in
par_all27_prot_lipid.inp file. If yes then how?
Any help/suggestion please.
thanks in advance.
best, sn

FATAL ERROR: CAN'T FIND BOND PARAMETERS FOR BOND FE -
S IN PARAMETER FILES
------------- Processor 0 Exiting: Called CmiAbort
------------
Reason: FATAL ERROR: CAN'T FIND BOND PARAMETERS FOR
BOND FE - S IN PARAMETER FILES

Stack Traceback:
  [0]
_ZN10Parameters17assign_bond_indexEPcS0_P4bond+0xf2
[0x8206a02]
  [1]
_ZN8Molecule10read_bondsEP8_IO_FILEP10Parameters+0x179
 [0x81e95fd]
  [2]
_ZN8Molecule13read_psf_fileEPcP10Parameters+0x36f
[0x81e82af]
  [3]
_ZN8MoleculeC2EP13SimParametersP10ParametersPc+0x6b
[0x81e7eec]
  [4]
_ZN9NamdState14configListInitEP10ConfigList+0x6ad
[0x81fb88d]
  [5] _ZN9ScriptTcl9initcheckEv+0x59 [0x822b1a1]
  [6]
_ZN9ScriptTcl12Tcl_minimizeEPvP10Tcl_InterpiPPc+0x1e
[0x8229412]
  [7] TclInvokeStringCommand+0x6d [0x82c5145]
  [8] /data/people/negi/Blast/JOSHI/MDSIM_MIN/namd2
[0x82f946a]
  [9] Tcl_EvalEx+0x1cc [0x82f9b7c]
  [10] Tcl_EvalFile+0x157 [0x82f1ce3]
  [11] _ZN9ScriptTcl3runEPc+0x1a [0x8228b76]
  [12] main+0x1d2 [0x80ed052]
  [13] __libc_start_main+0xa4 [0x420158d4]
  [14] sinh+0x65 [0x80eaed1]
req_handle_abort called
Fatal error on PE 0> FATAL ERROR: CAN'T FIND BOND
PARAMETERS FOR BOND FE - S IN PARAMETER FILES

                
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