On Thu, Mar 26, 2020, Sunita Patel wrote:
>The "TER" statement is provided to separate the disconnected segments.
> Do I need to provide TER statement to separate two Mg2+ ions?
>
>This is the end part of my PDB file. Is it fine or I need another TER
>statement between two Mg2+ ions?
>-------------------------------------------------
>ATOM 485 OP1 DG3 147 -9.954 -7.989 10.887 1.00 0.00
> O
>ATOM 486 OP2 DG3 147 -8.081 -8.158 12.615 1.00 0.00
> O
>TER
>HETATM 487 MG MG 148 -12.766 -5.036 -6.481 1.00 0.00
> Mg
>HETATM 488 MG MG 149 -10.500 9.645 5.380 1.00 0.00
> Mg
>END
>--------------------------------------
Can you not just try a quick experiment, and see what happens with or
without the TER card?
(Apologies for the abrupt tone: I'm teaching computational chemistry
this semester, and trying to instill in my students a willingness to
experiment. All Amber users, even very experienced ones, find things that
they don't understand, or that the manual doesn't explain. Figuring out
how to move forward is a key skill; cf. my previous post right before this
one.)
(Plus: I don't know the answer!)
...good luck...dac
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Received on Wed Mar 25 2020 - 19:30:02 PDT
