AMBER Archive (2009)

Subject: Re: [AMBER] nmropt option

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Fri Sep 04 2009 - 13:15:13 CDT

read the start of the mdout file and see what sander says it is doing.
if you are requesting weight changes, you need nmropt=1 or sander will
not read it and won't tell you about temperature changes.

On Fri, Sep 4, 2009 at 2:05 PM, Jio M<jiomm_at_yahoo.com> wrote:
> Dear Amber users;
>
>
>
> anybody please tell use of nmropt . I am doing annealing. I did
> annealing with both nmropt = 1 and nmropt = 0... and what is
> requirement to use nmropt option..(as much I know,may be wrong also, it
> helps in temp0 recognition )
>
>
>
> hope  following information will suffice this discussion:
>
>
>
> for nmropt = 1, when I plotted Radius of gyration(Rg), the graph shows
> smooth ups and downs in curve i.e. Rg is varying, as expected, because
> temp is varied in annealing
>
>
>
> but for  nmropt = 0  Rg donot vary,  it decreases
> initialy  and remain same after that.. no ups and down in curve as
> it should be..
>
>
>
> thanks and regards,
>
> JIomm
>
>
>
>
>
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