Hello
I am running a MMPBSA tutorial with one Protein-Ligand complex
after the production of dynamics step
I am trying to run ptraj to obtain the rmsd values of my system
but I get this error
------------
\-/
-/- PTRAJ: a utility for processing trajectory files
/-\
\-/ Version: "AMBER 11.0 integrated" (4/2010)
-/- Executable is: "ptraj"
/-\ Running on 1 processor(s)
\-/ Error scanning a value: parm->NTOTAT
Error scanning a value: parm->NTYPES
Error scanning a value: parm->NBONH
Error scanning a value: parm->NBONA
Error scanning a value: parm->NTHETH
Error scanning a value: parm->NTHETA
Error scanning a value: parm->NPHIH
Error scanning a value: parm->NPHIA
Error scanning a value: parm->JHPARM
Error scanning a value: parm->JPARM
Error scanning a value: parm->NEXT
Error scanning a value: parm->NTOTRS
Error scanning a value: parm->MBONA
Error scanning a value: parm->MTHETS
Error scanning a value: parm->MPHIA
Error scanning a value: parm->MUMBND
Error scanning a value: parm->MUMANG
Error scanning a value: parm->MPTRA
Error scanning a value: parm->NATYP
Error scanning a value: parm->NHB
Error scanning a value: parm->IFPERT
Error scanning a value: parm->NBPER
Error scanning a value: parm->NGPER
Error scanning a value: parm->NDPER
Error scanning a line of 12I6: parm->MBPER
Error scanning a value: parm->MBPER
Error scanning a value: parm->MGPER
Error scanning a value: parm->MDPER
Error scanning a value: parm->IFBOX
Error scanning a value: parm->NMXRS
Error scanning a value: parm->IFCAP
ERROR in NAME_COPY: ... EOF encounters on scanning igraph
------------
This is my ptraj input file
----------
trajin ARDHTs_dyn3.mdcrd 1 250 1
reference ARDHTs.inpcrd
rms reference out ARDHTs_equil.rmsd .CA,C,N
--------------
Thanks in advance if anybody can help me
--
Fernando Blanco
Postdoctoral Researcher
*Molecular Design Group (MDG)*
*School of Biochemistry and Immunology*
*Biomedical Science Institute*
*Trinity College Dublin*
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Received on Wed Nov 16 2011 - 03:30:02 PST
