You can actually use ~/amber18/bin/makeDIST_RST script that comes with
Amber to generate a restraint file and call it in min.in using nmropt=1
with following to read in the generated distance restraint file.
nmropt=1
/
&wt type='DUMPFREQ', istep1=10,
/
&wt type='END'
/
DISANG=../rst.dist ! To read in the restraint file
DUMPAVE=dist_vs_t.txt ! To output the distance every simulation step
Thanks,
Jubilant
On Sat, Mar 2, 2019 at 6:03 AM Sunita Patel <sunita.patel.cbs.ac.in> wrote:
> Dear Users,
>
> I want to put distance restraint before minimization between two atoms. I
> was searching in the manual and archive and found following two ways.
> Which one is more appropriate?
> How to include them in "min.in" file? It's not clear to me.
>
> Thanks in advance for your help.
>
> With best regards,
> Sunita
>
> ------------------------
>
> # Change distance between atoms 485 and 134 from 15 A to 20 A
> &rst iat=485,134, r2=15., rk2 = 5000., r2a=20. /
>
> ---------------------------
> &rst
> ixpk= 0, nxpk= 0, iat= 10, 27, r1= 1.30, r2= 1.80, r3= 4.60, r4= 5.10,
> rk2=0.0, rk3=32.0, ir6=1, ialtd=0,
> &end
> #
> ---------------------------
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>
--
Thanks,
Sundar Thangapandian
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Received on Wed Mar 06 2019 - 08:00:02 PST
