I have recently started using amber(V18).I am doing a simulation for
G-quadruplex docked with ligand.After doing the esp calculation from
gaussian and resp fit in amber the minimization was completed successfully
but the heating stage was not running and showing the following error in
the heat.out file :
*vlimit exceeded for step 72; vmax = 34.0245vlimit exceeded for step
88; vmax = 38.2067vlimit exceeded for step 97; vmax =
24.1833vlimit exceeded for step 99; vmax = 4184.6232 Coordinate
resetting (SHAKE) cannot be accomplished, deviation is too large
NITER, NIT, LL, I and J are : 0 0 140 470 469 Note:
This is usually a symptom of some deeper problem with the energetics of
the system.*
i am attaching the input file i used for the heating stage.Could you please
help me out to fix the problem i am facing .
thanking you in advance
yours sincerely
Ramanathan R
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- application/octet-stream attachment: min.in
- application/octet-stream attachment: heat.in
- application/octet-stream attachment: heat.out
Received on Thu Aug 27 2020 - 10:00:03 PDT
