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Sergio Decherchi
NanoShaper
Commits
3bfec89c
Commit
3bfec89c
authored
Oct 07, 2021
by
Alessia Vignolo
Browse files
added 6xm4.xyzr and modified conf.prm
parent
da8f531a
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ecam_hpc_esdw_stuff/example_workshop/6xm4.xyzr
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ecam_hpc_esdw_stuff/example_workshop/conf.prm
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@@ -17,7 +17,7 @@ Example_Surface_Parameter = 2.0
################################ Grid params ##################################
# Grid scale
Grid_scale =
2
.0
Grid_scale =
1
.0
# Percentage that the surface occupies with respect to the total grid volume
# default value is 90.0; in the case of very small molecules (e.g. fullerene) keep more margin
...
...
@@ -25,7 +25,8 @@ Grid_scale = 2.0
Grid_perfil = 90.0
# Input atoms xyzr file name
XYZR_FileName = 1vsz.xyzr
XYZR_FileName = 6xm4.xyzr
#XYZR_FileName = 1vsz.xyzr
#XYZR_FileName = 1crn.xyzr
############################## Internal maps ##################################
...
...
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