Hi, Everyone
Recently, I using amber16 update13 to run my md. However I cannot generate the right prmtop by using following scripts:
source leaprc.protein.ff03.r1
REC = sequence {ACE ALA NME}
savepdb REC ala.pdb
solvateoct REC TIP3PBOX 12.0 1.0
saveamberparm REC ala.prmtop ala.inpcrd
quit
The important error is here:
solvateOct: Argument #2 is type String must be of type: [unit]
usage: solvateOct <solute> <solvent> <buffer> [aniso] [closeness]
However the script is works well under Amber12. What happend to the new tleap? Anyone have ideas?
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Received on Tue Sep 27 2016 - 06:00:04 PDT
