Molsurf
molsurf is a stand-alone program to calculate the surface area of a
molecule.
It is included in the Amber distribution.
It is employed by MM/PBSA
The source code is in $AMBERHOME/src/mm_pbsa.
No documentation is available
To run molsurf as a stand-alone program
molsurf file.pqr radius
where file.pqr is a pqr file with the coordinates, charges, and
radii (pdb file)
and radius is the solvent probe radius
WARNING: molsurf gives gravely erroneous results for symmetric
molecules (e.g. symmetric molecules from a QM program) without any
warning. The areas are normally small (<10 Ų). The
problem can be cured by rotating the molecule somewhat around any
unsymmetrica axis (e.g. 15 deg around (1,2,3)). This can be done with
define, command move all.
Results with different rotations differ by at most 1 in the second
decimal (using a pdb-file input).
Example pqr file
REMARK From file m1charges.out
REMARK ESP charges
ATOM
1 O O 1
1 0.000
0.123 0.000 -0.680698 2.9000
ATOM
2 H O 1
1 0.757 -0.490
0.000 0.340338 2.6000
ATOM
3 H O 1
1 -0.757 -0.490
0.000 0.340361 2.6000
The number of decimals is not important, but all fields must be
delimited by white-space, even the atom name and residue name.
The file can be generated by changeparm or gausstopqr.
To get MM/PBSA-like result
Select Bondi radii and add 1.4 to the radii.
Then call molsurf with the radius=0.0
Bondi radii + 1.4 from mm_pbsa_calceent.pm
"N" => 1.550 + 1.400,
"H" => 1.200 + 1.400,
"C" => 1.700 + 1.400,
"O" => 1.500 + 1.400,
"P" => 1.800 + 1.400,
"S" => 1.800 + 1.400,
"FE" => 1.300 + 1.400,
"Na+" => 1.200 + 1.400,
"Cl-" => 1.700 + 1.400,
"MG" => 1.180 + 1.400,
According to the mm_pbsa script:
Bondi radii + 1.4A and probe radius of 0.0A yields SAS
Bondi radii + 0.0A and probe radius of 1.4A yields molecular surface
Bondi radii + 0.0A and probe radius of 0.0A yields vdW surface