Dear AMBER Users,
I have built a cellulose crystalline using a cellulose builder which uses
charmm potential. Then I have generated the (.prmtop) and (.inpcrd) file
using a chamber command from parmed, so that I could run the simulation in
amber.
But, it gives an error when I tried to run minimization.
*minimize
&cntrl
imin=1,maxcyc=5000,ncyc=2500,
ntb=1,ntp=0,
ntf=1,ntc=1,
ntpr=50,
ntwr=2000,
cut=8.0,
/
Note: ig = -1. Setting random seed to
374748 based on wallclock time in microseconds and disabling the
synchronization of random numbers between tasks to improve
performance.| irandom = 1, using AMBER's internal random number generator
(default). | Conditional Compilation Defines Used:| MPI| PUBFFT| BINTRAJ|
MKL| EMIL| Largest sphere to fit in unit cell has radius = 8.564|
ERROR: max pairlist cutoff must be less than unit cell max sphere radius!*
Could you please give me any suggestions?
Thank you.
Sincerely,
Pinky
--
Pinky Mazumder
PhD Student
University of Alabama
USA
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Received on Wed Jan 27 2021 - 14:00:02 PST
