[AMBER] How to use "impose" command in ptraj to rotate dihedral angle

From: mish <smncbr.gmail.com>
Date: Mon, 24 Oct 2011 11:49:49 +0200

Dear all:

I would like to ask about the use of "impose" command in ptraj. I have
carbohydrates and initially I would like to generate their initial
conformation by rotating them along the dihedral angle. Suppose, fallowing
are the angle phi and psi:
Phi :2.O6 :2.C2 :1.O3 :1.C3
Psi :2.C2 :1.O3 :1.C3 :1.C4

In order to write a command to rotate the attached residue by 30 degree, I
tried :
impose mol { 274 275 } { { O5 C1 O2 C2 0 } { O5 C1 O2 C2 30.0 } }
impose mol { 274 275 } { { C1 O2 C2 C3 0 } { C1 O2 C2 C3 30.0 } }

But this seems to change the co-ordinates by that particular vales. can you
please write me how to use "impose" for such a task ?

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Received on Mon Oct 24 2011 - 03:00:03 PDT
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