Dear Professor Yevs,
Thank you for your advices!
> x -> -x should do the job...
I'd like to try that but
Would you let me know what means x and -x here?
I guess it as an order of atoms or value of DHA,
but still being confusing.
Yours sincerely,
Ikuo Kurisaki
-----Original Message-----
From: FyD [mailto:fyd.q4md-forcefieldtools.org]
Sent: Friday, March 08, 2013 8:37 PM
To: kurisaki
Cc: AMBER Mailing List
Subject: Re: [AMBER] impose for improper torsion: from I. Kurisaki
Dear Ikuo,
> I send the files, (Mpl2 file and a script for LEaP).
> Here I try to convert D-PIP to L-PIP. (PIP is a residue name).
Did you try to replace x by -x? this should do what you need...
> You will find the commands:
>
> impose PIP {1} {{C7 N1 C6 H12 31.4}}
> impose PIP {1} {{C7 N1 C6 C8 -32.8}}
> These are for replacement of DHA value between the two improper
> torsion
oh oh I overlooked your first message: May be 'impose' does not handle improper
torsion: to be tested... I thought you wanted to modify dihedral angles...
> But the impose command show no error message,
Yes this is a problem
> Finally, I treated this problem by using Impose for dihedral with bond
> and delete bond command..
> Where conbined with VMD.
x -> -x should do the job...
regards, Francois
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Received on Fri Mar 08 2013 - 04:00:03 PST
