Re: [AMBER] Error with addIons

From: 조준범 <>
Date: Tue, 19 Nov 2019 16:09:33 +0900

Commands and error messages are below.
And frcmod.ions1lm_1264_spce is copied from $AMBERHOME/dat/leap/parm/ to
work directory.

< tleap commands >

source leaprc.gaff
source leaprc.water.spce
set default IPOL 1
TFS = loadmol2 tfsi.mol2
PYR = loadmol2 pyr14.mol2
RTIL = loadPdb RTIL.pdb
loadamberparams frcmod.tfsi
loadamberparams frcmod.pyr14
loadamberparams frcmod.ions1lm_1264_spce
addIons RTIL Li+ 10
setbox RTIL centers
saveAmberParmPol RTIL ../RTIL.prmtop RTIL.inpcrd

< Error message >

/home/cleartimes24/amber18/bin/teLeap: Fatal Error!
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.

Exiting LEaP: Errors = 1; Warnings = 0; Notes = 0.
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Received on Mon Nov 18 2019 - 23:30:02 PST
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