This is an example of my input file
************************************
&cntrl
imin=0, irest=1, ntx=5,
nstlim=500000, dt=0.002,
ntc=2, ntf=2, nscm=1000,
ntb=0, igb=5, saltcon = 0.15,
ntr=1,
ntpr=500, ntwx=500, ntwr=5000,
ntwx=500,ntwe=500,ntwprt=39404,
cut=16.0, rgbmax=15.0, nrespa=2,
temp0=300.0,tempi=300.0,ig=0,
&end
CA 577
0.119095
FIND
CA * * *
SEARCH
RES 38
END
CA 719
0.1619438189
FIND
CA * * *
SEARCH
RES 47
END
CA 577
0.1154988534
FIND
CA * * *
SEARCH
RES 51
END
END
*******************************
Can i add a file redirection command to read all harmonc restraint from
another file?
Le 28/01/2015 19:17, David A Case a écrit :
> On Wed, Jan 28, 2015, abdennour braka wrote:
>
>> I'd like to restrain positions of some CA atoms of a protein whith a
>> spicific harmonc potentiel for eash CA.
> This sounds like something the GROUP syntax would be used for. You can put a
> number of groups (e.g. one for each CA to be restrained) at the end of the
> mdin input file. In this scenario, all the restraints are in that one file.
>
> ...dac
>
>
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Received on Tue Feb 03 2015 - 03:00:02 PST
