[Dock-fans] message in amber score
liane saiz
liane at uclv.edu.cu
Mon Apr 28 09:05:36 PDT 2008
Hi everyone!!
I was running the dock6 amber scoring function when the following sign
appeared in my screen:
select_atoms: atom-expr too complicated
the Amber parameters I used were as follow
Amber Score Parameters
------------------------------------------------------------------------------------------
amber_score_primary yes
amber_score_secondary no
amber_score_receptor_file_prefix
Model_1_min_chimera
amber_score_movable_region distance
amber_score_movable_distance_cutoff 10
receptor_site_file Model_1_min_chimera.sph
amber_score_before_md_minimization_cycles 100
amber_score_md_steps 3000
amber_score_after_md_minimization_cycles 100
amber_score_gb_model 5
amber_score_nonbonded_cutoff 18.0
amber_score_temperature 300.0
the calculations are still in progress but I don't know whether they are
reliable since I've ever seen this message before. Could somebody kindly
tell me more about this??
Previous calculations with amber_score_movable_region=ligand were
succesfully completed with no strange messages.
thanks in advance
Liane
Servicio de Correos de la Universidad Central "Marta Abreu" de Las Villas. http://www.uclv.edu.cu
-VI Conferencia Internacional de Ciencias Empresariales, del 16 al 18 de octubre de 2008, Cayo Santa María, Cuba. http://economia-publica.uab.es/VIcubaCICE.doc
-V Conferencia Científica Internacional de Ingeniería Mecánica, COMEC 2008, del 4 al 6 de noviembre de 2008, UCLV, Cuba. http://eventos.fim.uclv.edu.cu/comec
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