Dear all,
I run TI simulation with a solvateCap, some bugs appeared.
Errors:
vlimit exceeded for step����� 2; vmax =��� 20.7518
vlimit exceeded for step����� 3; vmax =��� 53.0707
vlimit exceeded for step����� 4; vmax =��� 91.7254
The structure of these steps are very strange.
I even found someone even asked such question in the mail-list, but I still found it could not solve my problem.
Can anyone give me some help?
Can I run TI simulation with a SolvateCap?
Input for 0 state:
density equilibration
&cntrl
imin = 0, ntx = 5, irest = 1,
ntpr = 10, ntwr = 10, ntwx = 10,
ntf = 1, ntc = 1,
ntb = 0, cut = 999, ntp=0,
nstlim = 5000, dt = 0.001,
temp0 = 300.0, ntt = 3, gamma_ln = 2,
fcap=10.0,
ntr=1,restraint_wt=10.0,restraintmask=':1.C2',
icfe=1, clambda = 0.01, ifsc=1,
scmask=':GU2.C8,H81,H82,H83',
/
Input for 1 state are the same except for scmask.
Thanks in advance!
Meiting
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Received on Tue Mar 13 2018 - 09:00:03 PDT
