Hi,
I am trying to pull one layer (group of atoms) towards another group of
atoms using the steered molecular dynamics. I have taken the center of mass
of both groups. The (.RST) and (pull.in) file is given below:
&rst
iat=-1,-1,
r2=72.67,
r2a=0.0,
rk2=7.2,
igr1=2709,2730,2751,2772,2793,2814,2835,2856,2877,2898,2919,2940,2961,2982,3003,3024,3048,3069,3090,3111,3132,3153,3174,3195,3216,3237,3258,3279,3300,3321,3342,3363,3386,3407,3428,3449,3470,3491,3512,3533,3554,3575,3596,3617,3638,3659,3680,3701,3725,3746,3767,3788,3809,3830,3851,3872,3893,3914,3935,3956,3977,3998,4019,4040,
igr2=1365,1386,1407,1428,1449,1470,1491,1512,1533,1554,1575,1596,1617,1638,1659,1680,1704,1725,1746,1767,1788,1809,1830,1851,1872,1893,1914,1935,1956,1977,1998,2019,2042,2063,2084,2105,2126,2147,2168,2189,2210,2231,2252,2273,2294,2315,2336,2357,2381,2402,2423,2444,2465,2486,2507,2528,2549,2570,2591,2612,2633,2654,2675,2696,
&end
ASMD Simulation Example MD Input
&cntrl
imin = 0, nstlim = 20000, dt = 0.002,
ntx = 1, temp0 = 300.0,
ntt = 3, gamma_ln=5.0
ntc = 2, ntf = 2, ntb =1,
ntwx = 1000, ntwr = 1000, ntpr = 1000,
cut = 10.0, ig=-1, ioutfm=1,
irest = 0, jar=1,
/
&wt type='DUMPFREQ', istep1=1, /
&wt type='END', /
DISANG=ref.RST
DUMPAVE=ref_vs_t
LISTIN=POUT
LISTOUT=POUT
When I am running simulation, it gives following error:
Restraints will be read from file: ref.RST
Here are comments from the DISANG input file:
*jar option running In Jarzynsky runs, there must only one restrain,
stopping program*
Any help would be appreciated.
Thank you.
Sincerely,
Pinky
--
Pinky Mazumder
PhD Student
University of Alabama
USA
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Feb 25 2021 - 12:30:03 PST
