On 3/6/18 8:33 AM, Andrea Spitaleri wrote:
Hi there,
I have a very quick question: in rtp file the improper definition
depends on the bond sequence? I mean:
[ bonds ]
C1 C2
C2 C3
C3 C4
[ impropers ]
C1 C4 C3 C2
is identical to this:
[ bonds ]
C2 C1 ; swap
C3 C2 ; swap
C3 C4
[ impropers ]
C1 C4 C3 C2
No info in the manual.
The order of the bonds is irrelevant. The order of the atoms in the
[impropers] directory is important, as the first entry is the atom
around which the improper acts, and the other three determine the
relevant planes.
-Justin
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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry
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