AMBER Archive (2003)

Subject: Re: restrained atoms NTR

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Thanks for your answer, Professor.

Now I have a deeper question:
When we put the position constraints and get the ECON which go to ENE(20)
and finally ENE(10). But if we use the Berendsen Algorithm, I am thinking
HOW the constaint affects the temperature scaling factor
SCALTP (e.g. NTT=1). I mean, we might modify the SCALTP a
little bit and get a effective scaling factor because of the constainst,
such as EKGP should include the ECON or something. Hope I have made my
question clear. Any help or explanation are welcome.

# scaltp = SQRT(1.0d0+DTTP*(EKIN0/EKGP - 1.0d0))

Thanks,
Sichun

>
> if (ntr.eq.1) then
> CALL XCONST(NATC,ENTR,IX(Icnstrgp),X,F,XX(Lcrdr),XX(L60))
> ENE(20) = ENTR
>

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