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PyMOL tips

Last updated at Posted at 2018-01-25

show Periodic Boundary Cell (PBC)

MDのPBCを視覚化したいときに使う。
なお,VMDでは,tkconsoleでpbc boxで同じことができる。

show cell

z2.png

make an image schematic

イラストや模式図を描きたいときに使える。

set ray_trace_mode, 3 # (or 1 or 2; best with "bg_color white;set antialias,2")

set ray_trace_mode, 2

z4.png

set ray_trace_mode, 3

z3.png

set user's preference

WindowsでもLinuxでも,ユーザのホームディレクトリに,.pymolrcというファイルを作成し,中にコマンドを書いておくと,pymolを起動したときに自動で実行される。

~/.pymolrc
import os
os.environ["http_proxy"] = "http://111.11.11.11:1111/"
os.environ["ftp_proxy"] = os.environ["http_proxy"]

set h_bond_cutoff_center, 3.5
set h_bond_max_angle, 30

set cartoon_ring_mode, 3
#set cartoon_ring_finder, 1
#set cartoon_ladder_mode, 1
#set cartoon_nucleic_acid_mode, 4
set cartoon_ring_transparency, 0.5

#Extending colors with color-blindness friendly color palette
#References:
#http://jfly.iam.u-tokyo.ac.jp/html/color_cb/#pallet
#https://personal.sron.nl/~pault/colourschemes.pdf
set_color cb_blue, [51, 34, 136]
set_color cb_tan, [221, 204, 119]
set_color cb_lightblue, [136, 204, 238]
set_color cb_green, [17, 119, 51]
set_color cb_teal, [68, 170, 153]
set_color cb_gold, [153, 153, 51]
set_color cb_salmon, [204, 102, 119]
set_color cb_red, [136, 34, 85]
set_color cb_pink, [170, 68, 153]

set stick_radius, 0.2
set orthoscopic, 0
set overlay, 1
set spec_reflect, 0
set ray_shadow, 0

log_open log.pml, mode=a
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