Hi,
On Mon, Aug 27, 2018 at 3:24 AM 李耀 <liyao17.mails.tsinghua.edu.cn> wrote:
> tgtrmsmask = ":1-4,355-358,11,12,13,343,344,166-174.CA | :345,346 &",
I think you need to remove that final ampersand (&) from your mask -
right now it's operating on nothing.
-Dan
> /
> &wt
> TYPE = 'TGTRMSD', istep1 = 1, istep2 = 500000,
> value1 = 8.0, value2 = 0.0,
> /
> &wt
> TYPE = 'TGTRMSD', istep1 = 500001, istep2 = 600000,
> value1 = 0.0, value2 = 0.0,
> /
> &wt
> type = "END",
>
>
>
> In the output file I get the following error:
>
>
> defa
> Mask ":22-25,112-116.CA" matches 9 atoms
> Error in group input::atommask.f::pop_evalstack
> stack underflow
>
>
> I've reduced the number of atoms but it came out just the same error. And, in another case of a protein of 20k atoms, the targeted MD worked well with exactly the same parameters and the tgtfitmask is: tgtfitmask = ":490,870,47,669,769,567,869,872,892,891,495,894,409,665,900,798,388,871,61,489,630,893,791,631,795,881,778,576,883,793,788,799,584,336,758,797,182,767,581,26,158,796,347,656,677,695,681,660,675,694,8,190,671,794,252,354,10.CA"
>
>
> Are there any problems with the input parameters? Do I need to modified the related source code? By the way, I couldn't find the file atommask.f in amber18.
>
>
> Best,
> Yao Li
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Aug 27 2018 - 10:00:02 PDT
