On Sat, Sep 12, 2015 at 5:02 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> Hi Damiano,
>
> The relevant error is this one:
>
> At line 463 of file mdin_ctrl_dat.F90 (unit = 5, file = 'LAMPLP_MD2.in')
> Fortran runtime error: Cannot match namelist object name restraint_mask
> You are using PMEMD v12 and if memory serves (don't have the code or
> manual in front of me right now) the restraint_mask input approach is not
> supported in that version of pmemd - you have to use the more traditional
> group based input.
>
​Actually, I think it does. I added support for restraint masks when I was
at UCSD in spring 2011 (I know it was before the summer of 2011, so it
*should* be in Amber 12).
The problem is that the variable is "restraintmask", not "restraint_mask".
The variables are "restraintmask" and "restraint_wt" for cartesian
restraints.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sat Sep 12 2015 - 20:30:04 PDT
