PRFO TS optimisation getting intermediate structure

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helloworld
PRFO TS optimisation getting intermediate structure

Hi ,

I was performing prfo transition state search using dl-find in hdlc coordinate system , but when given the option list_option=full I am not getting path.xyz file. The file is empty.
So how do I get the intermediate structures during the ts optimisation?
here is my code snippet:

***************************************************************************************************************************************************

dl-find coords= ${location}/ts_input.c \
result= ${location}/ts_output.c \
maxcycle=1500 \
coordinates=hdlc \
residues= $pdbresidues \
maxupdate=10 \
active_atoms= $act \
maxene=10000 \
dump=100 \
list_option=full \
optimiser=prfo \
maxstep=0.5 \
theory= hybrid : "$hybrid_args"

#save output
# write summary to file

read_pdb file= rna_solvated_new.pdb coords=dummy.coords
write_pdb file= ${location}/ts.opt.pdb coords=${location}/ts_output.c
write_xyz file= ${location}/ts.QMregion.opt.xyz coords=hybrid.${qm_theory}.coords
*****************************************************************************************************************************************************************************************
Do you think there should be a tab space before the last 3 lines?
something like this ? so that intermediate structures are saved?
****************************************************************************************************************************************************************************************
dl-find coords= ${location}/ts_input.c \
result= ${location}/ts_output.c \
maxcycle=1500 \
coordinates=hdlc \
residues= $pdbresidues \
maxupdate=10 \
active_atoms= $act \
maxene=10000 \
dump=100 \
list_option=full \
optimiser=prfo \
maxstep=0.5 \
theory= hybrid : "$hybrid_args"

#save intermediate structure

read_pdb file= rna_solvated_new.pdb coords=dummy.coords
write_pdb file= ${location}/ts.opt.pdb coords=${location}/ts_output.c
write_xyz file= ${location}/ts.QMregion.opt.xyz coords=hybrid.${qm_theory}.coords
************************************************************************************************************************************************************************************************
Can anyone reply on this asap?
Thank you,
Shreya