Hlo Amber community,
I was running the minimization of protein with 20,000 cycles but after 250
steps it is not showing any data for EEL and Vdw so I have reduced it to
250 steps but still for minimization of the whole system the error exists
for the box size.
Where in the input file I should make changes to solve the error. I am
giving a glimpse of input and output data obtained . Any other file data or
file needed please let me know.
Here is the input file:
initial minimisation of solvent
&cntrl
imin=1, maxcyc=250, ntmin = 2,
ntx = 1, ntc = 1, ntf = 1,
ntb = 2, ntp = 1, ncyc = 500,
ntwx = 500, ntpr = 250,
ntr = 1, cut = 10.0
/
Hold the protein fixed
500.0
RES 1 311
END
END
and In the *ATOMIC COORDINATES AND VELOCITIES*
default_name
begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 104554
Sum of charges from parm topology file = -11.00100112
Assuming uniform neutralizing plasma
*results*
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
Thanks
Amanpreet Kaur
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Received on Sun Apr 07 2024 - 23:00:01 PDT
