Hi Kevin,
thanks for your reply.
There is no letter in myr2. It was just a typing error when I wrote the email.
A.BRAKA
Le 04/11/2015 16:00, Kevin Hauser a écrit :
> Hi,
>
> The latest version of Amber does support the function you want. Is there
> the letter "O" in your r2?
>
> HTH,
> Kevin
>
> On Wed, Nov 4, 2015 at 9:57 AM, abdennour braka <
> abdennour.braka.univ-orleans.fr> wrote:
>
>> 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.
>>
>> A.BRAKA
>>
>> --
>> 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/
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Nov 04 2015 - 07:30:06 PST
