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AMBER ff15SB plus TIP3P-FB water model

Make sure that AMBERHOME points to /usr/local/amber16 :

# cat leap.script 
source leaprc.protein.fb15
source leaprc.water.fb3
fsd1 = loadPdb aligned.pdb
check fsd1
solvateBox fsd1 TIP3PFBOX 9.5 iso
addions fsd1 Cl- 5
saveAmberParm fsd1 fsd1.prmtop fsd1.crd
savepdb fsd1 fsd1.pdb
# tleap -s -f leap.script

research/howto/using_the_amber15sb_tip3p-fb_forcefield.txt · Last modified: 2018/12/16 11:31 by glykos