[AMBER] Center of mass restraints with pmemd.cuda

From: abdennour braka <abdennour.braka.univ-orleans.fr>
Date: Wed, 04 Nov 2015 15:57:12 +0100

Dear Amber users,
I tried to run a SMD using pmemd.cuda with the following restraint file:

&rst iat=-1,-1, r2=5.O, rk2=7.2, r2a=0.5 ,igr1=5608,5609,5610,
igr2=2387,2411,2762,2786,3024,3087,3106,3214, /

I noticed that iat < 0 is not supported with pmemd.cuda.
Is there another way to add Center of mass restraints that can work with pmemd.cuda?!!

Thank you for any replies.


Abdennour BRAKA
/PhD Student/
/Structural Bioinformatics & Chemoinformatics/
/Institut de Chimie Organique et Analytique (ICOA)/
/UMR CNRS-Université d'Orléans 7311/
/Université d'Orléans/
/Rue de Chartres/
/F-45067 Orléans/
/phone: +33 238 494 577/
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Received on Wed Nov 04 2015 - 07:00:03 PST
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