Hi
i am running the mmpsa calculation for G-quadruplex-ligand system and its
showing the following error
Line minimizer aborted: step at upper bound 0.0029294804
Line minimizer aborted: step at upper bound 0.0033933446
Line minimizer aborted: step at upper bound 0.0049103855
Line minimizer aborted: step at upper bound 0.00030950956
Line minimizer aborted: step at upper bound 0.005882864
Line minimizer aborted: step at upper bound 0.00039457254
Line minimizer aborted: step at upper bound 0.039261554
Line minimizer aborted: step at upper bound 0.020953637
Line minimizer aborted: step at upper bound 0.0090380427
Line minimizer aborted: step at upper bound 0.051787699
Line minimizer aborted: step at upper bound 0.0074213648
This message is being recurring as if in a loop.I used the following input
file
&general
startframe=240000,endframe=250000, interval=5,
verbose=2, keep_files=0,
strip_mask=.788-14970, entropy=1,
/
&gb
igb=2,saltcon=0.00,surfoff=0.00,surften=0.005,
/
&pb
cavity_surften=0.005, cavity_offset=0.00, inp=1, radiopt=0,
/
&nmode
nmode_igb=0, drms=0.01, maxcyc=20000,
/
I am not clear about the warning printed above.It will be really helpful if
someone could help me with this.
Thanking you in advance
Ramanathan R
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Received on Thu Sep 24 2020 - 07:00:02 PDT
