Dear amber users or developers,
In GB simulations,we should add "set default PBRadii mbondi3" in tleap script.Following is my tleap script:
script1
source leaprc.protein.ff14SB
source leaprc.water.tip3p
set default PBRadii mbondi3
CYS=CYX
com=loadpdb 4ins.pdb
solvatebox com TIP3PBOX 10
addions com Na+ 0
check com
saveamberparm com prmtop inpcrd
quit
script2
source leaprc.protein.ff14SB
source leaprc.water.tip3p
CYS=CYX
com=loadpdb 4ins.pdb
set default PBRadii mbondi3
solvatebox com TIP3PBOX 10
addions com Na+ 0
check com
saveamberparm com prmtop inpcrd
quit
So I want to know the scripts which is ture,and where should I put "set default PBRadii mbondi3" in tleap?
Thank you in advance.
Qiankun Gong
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Received on Tue Aug 14 2018 - 01:30:03 PDT
