Making a unit and having it repeat is the classic approach. Have you
looked at the tutorials? Once a unit is created, and its "head, tail;
connrect0, connect1" atoms have been assigned, and you have actually 3
residues parameterized:
head-myres
middle-myres
tail-myres
Then in your pdb, the 1st MOL is the name of the head res type, the
middle MOL's are named midly, the final MOL terminally,
AND get rid of the TER lines, which prevent 'tail-to-head' autobonding.
Bill of the Purple Sage
On 5/26/19 11:27 PM, xmgign.126.com wrote:
> The overall molecular is as follows:
> "ATOM 1 P1 MOL 1 0.353 0.000 2.131 1.00 0.00
> ATOM 2 P3 MOL 1 2.543 1.658 0.000 1.00 0.00
> ATOM 3 P2 MOL 1 1.836 1.658 2.131 1.00 0.00
> ATOM 4 P4 MOL 1 4.026 0.000 0.000 1.00 0.00
> TER
> ATOM 5 P1 MOL 2 4.733 0.000 2.131 1.00 0.00
> ATOM 6 P3 MOL 2 6.922 1.658 0.000 1.00 0.00
> ATOM 7 P2 MOL 2 6.216 1.658 2.131 1.00 0.00
> ATOM 8 P4 MOL 2 8.405 0.000 0.000 1.00 0.00
> TER
> ATOM 9 P1 MOL 3 9.112 0.000 2.131 1.00 0.00
> ATOM 10 P3 MOL 3 11.302 1.658 0.000 1.00 0.00
> ATOM 11 P2 MOL 3 10.595 1.658 2.131 1.00 0.00
> ATOM 12 P4 MOL 3 12.785 0.000 0.000 1.00 0.00
> TER
> ...... ”
> If there are many units, how can I link the units into one numerator and generate the overall parameters after generating the parameter file for each unit?
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Received on Mon May 27 2019 - 01:00:02 PDT
