GSP
Quick Navigator

Search Site

Unix VPS
A - Starter
B - Basic
C - Preferred
D - Commercial
MPS - Dedicated
Previous VPSs
* Sign Up! *

Support
Contact Us
Online Help
Handbooks
Domain Status
Man Pages

FAQ
Virtual Servers
Pricing
Billing
Technical

Network
Facilities
Connectivity
Topology Map

Miscellaneous
Server Agreement
Year 2038
Credits
 

USA Flag

 

 

Man Pages


Manual Reference Pages  -  GMX-CONFRMS (1)

NAME

gmx-confrms - Fit two structures and calculates the RMSD

CONTENTS

Synopsis
Description
Options
See Also

SYNOPSIS

gmx confrms [-f1 [<.tpr/.tpb/...>]] [-f2 [<.gro/.g96/...>]]
[-o [<.gro/.g96/...>]] [-n1 [<.ndx>]] [-n2 [<.ndx>]]
[-no [<.ndx>]] [-nice <int>] [-[no]w] [-[no]one]
[-[no]mw] [-[no]pbc] [-[no]fit] [-[no]name] [-[no]label]
[-[no]bfac]

DESCRIPTION

gmx confrms computes the root mean square deviation (RMSD) of two structures after least-squares fitting the second structure on the first one. The two structures do NOT need to have the same number of atoms, only the two index groups used for the fit need to be identical. With -name only matching atom names from the selected groups will be used for the fit and RMSD calculation. This can be useful when comparing mutants of a protein.

The superimposed structures are written to file. In a .pdb file the two structures will be written as separate models (use rasmol -nmrpdb). Also in a .pdb file, B-factors calculated from the atomic MSD values can be written with -bfac.

OPTIONS

Options to specify input and output files:

-f1 [<.tpr/.tpb/...>] (conf1.gro) (Input)
Structure+mass(db): tpr tpb tpa gro g96 pdb brk ent

-f2 [<.gro/.g96/...>] (conf2.gro) (Input)
Structure file: gro g96 pdb brk ent esp tpr tpb tpa

-o [<.gro/.g96/...>] (fit.pdb) (Output)
Structure file: gro g96 pdb brk ent esp

-n1 [<.ndx>] (fit1.ndx) (Input, Optional)
Index file

-n2 [<.ndx>] (fit2.ndx) (Input, Optional)
Index file

-no [<.ndx>] (match.ndx) (Output, Optional)
Index file

Other options:

-nice <int> (19)
Set the nicelevel

-[no]w (no)
View output .xvg, .xpm, .eps and .pdb files

-[no]one (no)
Only write the fitted structure to file

-[no]mw (yes)
Mass-weighted fitting and RMSD

-[no]pbc (no)
Try to make molecules whole again

-[no]fit (yes)
Do least squares superposition of the target structure to the reference

-[no]name (no)
Only compare matching atom names

-[no]label (no)
Added chain labels A for first and B for second structure

-[no]bfac (no)
Output B-factors from atomic MSD values

SEE ALSO

gromacs(7)

More information about GROMACS is available at <http://www.gromacs.org/>.

Search for    or go to Top of page |  Section 1 |  Main Index


VERSION 5.0.6 GMX-CONFRMS (1)

Powered by GSP Visit the GSP FreeBSD Man Page Interface.
Output converted with manServer 1.07.