AMBER: MM_PBSA No radius found for Br19解决方法
以前计算结合能的时候遇到的一个错误，已解决，共享下错误如下：
No radius found for Br194763 in residue MOL443
Died at /home/*/software/amber10/src/mm_pbsa/mm_pbsa_calceneent.pm line 660, <PDB> line 4766.
解决方法：
修改上述目录里的mm_pbsa_calceneent.pm文件，generate_pqr()函数下，修改如下，黄色的Br原子的信息是新添加上的：
if(exists $r_del->{"IVCAP"} && ($r_del->{"IVCAP"} == 1 || $r_del->{"IVCAP"} == 5)){
# Prepare for calc of molecular surface
%exp_rad = (
"N" => 1.550,
"H" => 1.200,
"C" => 1.700,
"O" => 1.500,
"P" => 1.800,
"S" => 1.800,
"FE" => 1.300,
"Na+"=> 1.200,
"Cl-"=> 1.700,
"MG" => 1.180,
"Br19" => 1.850,
);
}
else{
# Prepare for calc of molecular surface
%exp_rad = (
"N" => 1.550 + 1.400,
"H" => 1.200 + 1.400,
"C" => 1.700 + 1.400,
"O" => 1.500 + 1.400,
"P" => 1.800 + 1.400,
"S" => 1.800 + 1.400,
"FE" => 1.300 + 1.400,
"Na+" => 1.200 + 1.400,
"Cl-" => 1.700 + 1.400,
"MG" => 1.180 + 1.400,
"Br19" => 1.850 + 1.400,
);
之后重新编译amber软件，进入$AMBERHOME/src 目录下，
./configure_amber -mpich2 ifort
make parallel
我之前Br原子后面的序号没写，仍出错，同时还要注意与上面的原子信息要对齐，格式一致。
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