amber 添加其他原子

1016阅读 0评论2010-01-15 songduanlei
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In order to have MM-PBSA working with ligands having halogen atoms, it is necessary to include halogen radii in mm_pbsa_calceneent.pm

(assuming one is using MOLSURF and not LCPO). you must insert F, Cl and Br radii in this file:

                  "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,

                  "Cl" => 1.750 + 1.400,

                  "Br" => 1.850 + 1.400,

                  "I" => 1.980 + 1.400,

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