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这是我的输入命令：
source leaprc.gaff2
LIA = loadmol2 lian-cor-amber1.mol2
MOL = loadmol2 huan.mol2
loadamberparams lian-cor-amber1.frcmod
loadamberparams huan.frcmod
loadamberparams frcmod.chcl3
loadoff huan.lib
loadoff lian-cor-amber1.lib
source leaprc.water.tip3p
loadoff solvents.lib
COMPLEX=combine{LIA MOL}
addions COMPLEX I- 0
solvatebox COMPLEX CHCL3BOX 40.0 0.8
saveamberparm all all.prmtop all.inpcrd
当加入碘离子时有如下错误
addions COMPLEX I- 0
addIons: Argument #2 is type String must be of type: [unit]
addIons unit ion1 #ion1 [ion2 #ion2]
UNIT _unit_
UNIT _ion1_
NUMBER _#ion1_
UNIT _ion2_
NUMBER _#ion2_
Adds counterions in a shell around _unit_ using a Coulombic potential
on a grid. If _#ion1_ is 0, the _unit_ is neutralized (_ion1_ must be
opposite in charge to _unit_, and _ion2_ cannot be specified). Otherwise,
the specified numbers of _ion1_ [_ion2_] are added [in alternating order].
If solvent is present, it is ignored in the charge and steric calculations,
and if an ion has a steric conflict with a solvent molecule, the ion is
moved to the center of said molecule, and the latter is deleted. (To
avoid this behavior, either solvate _after_ addIons, or use addIons2.)
Ions must be monoatomic. Note that the one-at-a-time procedure is not
guaranteed to globally minimize the electrostatic energy. When neutralizing
regular-backbone nucleic acids, the first cations will generally be added
between phosphates, leaving the final two ions to be placed somewhere around
the middle of the molecule.
The default grid resolution is 1 Angstrom, extending from an inner radius
of (max ion size + max solute atom size) to an outer radius 4 Angstroms
beyond. A distance-dependent dielectric is used for speed.
加氯仿溶剂时又有如下错误solvatebox COMPLEX CHCL3BOX 40.0 0.8
solvateBox: Argument #2 is type String must be of type: [unit]
usage: solvateBox <solute> <solvent> <buffer> [iso] [closeness]
请教大神帮忙分析一下原因，感激不尽
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发表于 Post on 2017-3-1 21:56:20
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楼主 Author
发表于 Post on 2017-3-2 09:29:27