Hi,
Here's what i did to the mm_pbsa_calceneent.pm file a while back
for amber9:
sub generate_pqr(){
###################
# This implementation uses bondi radii
# Parameters: $pdb,$pqr,$r_mol
my $pdb = shift;
my $pqr = shift;
my $r_mol = shift;
# Bondi radii + 1.4A and probe radius of 0.0A yields SAS
# Bondi radii + 0.0A and probe radius of 1.4A yields molecular surface
# Bondi radii + 0.0A and probe radius of 0.0A yields vdW surface
# SRB Oct 3, 2008; add fluorine vdw radius; see ticket 18558
# SRB Oct 13, 2008; add zinc radius; see ticket 18993
my %exp_rad = (
"N" => 1.550 + 1.400,
"H" => 1.200 + 1.400,
"C" => 1.700 + 1.400,
"O" => 1.500 + 1.400,
"P" => 1.800 + 1.400,
"S" => 1.800 + 1.400,
"FE" => 1.300 + 1.400,
"Na+" => 1.200 + 1.400,
"Cl-" => 1.700 + 1.400,
"MG" => 1.180 + 1.400,
"F" => 1.470 + 1.400,
"Zn" => 1.100 + 1.400,
);
print " Generate PQR\n";
print " Warning: the fluorine radius is 1.47 Angstroms.\n";
print " Warning: the zinc radius is 1.10 Angstroms.\n";
print " These warning only applies to MS=1 calculations.\n";
make_pqr_file($pdb,$pqr,\%exp_rad);
}
I also modified sander/mdread.f
diff mdread.f.original mdread.f
1209a1210,1218
> else if (atype == 'ZN' .or. atype == 'Zn') then
> ! SRB Oct 13, 2008. See ticket 18993
> write( 6,* ) 'Warning: Non standard sander behavior!'
> write( 6,* ) ' Using zinc radius of 1.10 Ang. for SA.'
> x(l165-1+i) = 1.10d0 + 1.4d0
> x(l170-1+i) = 0.00000d0
> x(l175-1+i) = 0.00000d0
> x(l180-1+i) = 0.00000d0
> x(l185-1+i) = 0.00000d0
1233a1243,1251
> else if (atype(1:1) == 'F' .or. atype(1:1) == 'f') then
> ! SRB Sep 11, 2008. See ticket 18558
> write( 6,* ) 'Warning: Non standard sander behavior!'
> write( 6,* ) ' Using VDW radius of fluorine for SA.'
> x(l165-1+i) = 1.47d0 + 1.4d0 ! VDW radius of fluorine + 1.4 Ang.
> x(l170-1+i) = 0.00000d0
> x(l175-1+i) = 0.00000d0
> x(l180-1+i) = 0.00000d0
> x(l185-1+i) = 0.00000d0
Naturally followed by rebuilding.
I did this for someone else and don't remember any details or gottchas.
good luck,
Scott
On Thu, Dec 17, 2009 at 07:39:49PM +0000, s. Bill wrote:
> Dear AMBER
> Today, I have encountered another problem during performing MM-PBSA for my system. My system contains Zinc ion and Calcium ion.
> During binding_energy.mmpbsa step, I got the following error:
> No radius found for ZN 2647 in residue ZN 172
> I searched the AMBER archieve and I found that we should modify the mm_pbsa_calceneent.pm file.
> I did add the raidus for my ions, as following:
>
> if(exists $r_del->{"IVCAP"} && ($r_del->{"IVCAP"} == 1 || $r_del->{"IVCAP"} == 5)){
> # Prepare for calc of molecular surface
> %exp_rad = (
> "N" => 1.550,
> "H" => 1.200,
> "C" => 1.700,
> "O" => 1.500,
> "P" => 1.800,
> "S" => 1.800,
> "FE" => 1.300,
> "Na+" => 1.200,
> "Cl-" => 1.700,
> "MG" => 1.180,
> "ZN" => 0.740,
> "CA" => 0.990,
> );
> Unfortunately, I still have the same error.
> Could any body tell me what should I do? and also are these Radii values for Zinc (0.74) and Calcium (0.99) right?
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Received on Thu Dec 17 2009 - 19:30:02 PST
