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 Fri Mar 30 2018 - 22:30:03 PDT
