Hi
Try first with just a couple of atoms in your ref.RST file like:
&rst
iat=2709,1365,
r2=72.67,
r2a=0.0,
rk2=7.2,
&end
to see if it works.
Second, are you sure you want to have r2a = 0.0 ? that will try to have the two gropus of atoms get to ZERO distance, which I believe will (and should) break everything).
Adrian
On 2/25/21 3:14 PM, Pinky Mazumder wrote:
> [External Email]
>
> 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
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--
Dr. Adrian E. Roitberg
V.T. and Louise Jackson Professor in Chemistry
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Thu Feb 25 2021 - 12:30:03 PST
