Hi Rabidranath,
The error message is correct, Center of mass restraints are not supported in AMBER 14. You need to upgrade to AMBER 16 + latest updates for COM restraints on GPUs. Also note only distance COM restraints are supported at present.
All the best
Ross
> On Mar 31, 2018, at 01:03, rabi1993.iitg.ernet.in wrote:
>
> Dear Amber users,
>
> I am getting this type of error when i am running umbrella sampling
> simulation using amber14 in GPU:
> input file (disang file):
> #Harmonic restraints for 0 ang
> &rst
> iat=-1,-1,
> iresid=1,
> r1=0.00000, r2=0.00000, r3=0.00000, r4=99.00000,
> rk2=6.0, rk3=6.0,
> igr1=2,2,0,
> igr2=1,1,0,
> grnam1(1)='C3',grnam1(2)='C4',
> grnam2(1)='C10',grnam2(2)='C61',
> /
> The error arrives as:
> CUDA (GPU): Implementation does not currently support the use of COM
> simulations. Require iat(1) >= 0.
>
>
> Thank you in advance.
>
> Sincerely,
> Rabindranath Paul
> Research Secholar
> IIT Guwahati
> Guwahati, Assam
> 781039
> India
>
>
>
>
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Received on Sat Mar 31 2018 - 06:30:03 PDT
