Dear AMBER Users,
I am getting the following error while I tried to do the steered molecular
dynamics simulation.
*vlimit exceeded for step 0; vmax = 50.6241*
Please find the input script given below:
Sample pulling input
&cntrl
nstlim=50000, cut=10.0, saltcon=0.1,
ntpr=100, ntt=1,
ntx=5, irest=1, ntwx=500, ig = 256251,
ntc=2, ntf=2, tol=0.000001,
dt=0.001, ntb=1,
tempi=298.0, temp0=298.0,
ibelly=1,
bellymask=':1-36',
jar=1,
/
&wt type='DUMPFREQ', istep1=1, /
&wt type='END', /
DISANG=dist4.RST
DUMPAVE=dist4_vs_t
LISTIN=POUT
LISTOUT=POUT
and the distance restraint file is(dis4.RST):
&rst iat = -1, -1, r2 = 39.94, r2a = 0.0, rk2 = 3000, igr1 = 2, 173, 344,
515, igr2 = 684, 686, 691, 693, / `
Could you please guide me why I am facing this problem?
Any help would be appreciated.
Thank you.
Sincerely,
Pinky
--
Pinky Mazumder
PhD Student
University of Alabama
USA
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Received on Tue Jan 19 2021 - 14:00:03 PST
