I want to do some xplor file generation using AMBER14 version of cpptraj.
However, it says Unknown Command GRID??
Any help will be appreciated.
Thanks
Debarati
CPPTRAJ: Trajectory Analysis. V1.0.5
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INPUT: Reading Input from STDIN, type "go" to run, "quit" to exit:
> > [parm 3kfa_layer_1P3_H2O_5-95vv.prmtop]
> [trajin New4E_production.1.crd 1 1250 1]
> > [center :1-286 mass origin]
> [image origin familiar com :1-286]
> > > [strip :Cl-,Na+]
> > > [grid 3kfa_1P3_19.0-20.0ns_1P3_center.xplor solv 1P3 200 0.5 200 0.5 200 0.5 :1P3 origin max 0.9]
Warning: Unknown Command grid.
> > > > > >
TRAJECTORIES:
[New4E_production.1.crd] is an AMBER trajectory, Parm 0 (with box info) (reading 1250 of 1250)
Coordinate processing will occur on 1250 frames.
PARAMETER FILES:
0: 3kfa_layer_1P3_H2O_5-95vv.prmtop, 83688 atoms, 25958 res, box 1, 25673 mol, 25660 solvent mol, 1250 frames.
REFERENCE COORDS:
No reference coordinates.
No frames defined.
OUTPUT TRAJECTORIES:
No files.
ACTIONS: Initializing 3 actions:
0: [center :1-286 mass origin]
CENTER: To origin via center of mass using atoms in mask :1-286
1: [image origin familiar com :1-286]
IMAGE: To origin based on first atom position using atoms in mask *
Triclinic On, familiar shape centering on atoms in mask :1-286.
2: [strip :Cl-,Na+]
STRIP: Stripping atoms in mask [:Cl-,Na+]
BEGIN TRAJECTORY PROCESSING:
----- [New4E_production.1.crd] (1-1250, 1) -----
.... Setting up 3 actions for 3kfa_layer_1P3_H2O_5-95vv.prmtop ....
STRIP: Stripping 12 atoms.
New parm: First solvent molecule is 2
New parmtop contains 83676 atoms.
25946 residues.
25661 molecules.
25660 solvent molcules.
...................................................
[||------------------------------------------^C----]
[debarati.fino 3kfa_md_2pmemdcuda]$
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Received on Wed Feb 27 2019 - 14:30:02 PST
