> Em 23 de mar de 2016, à(s) 05:44, Francisco Corzana López <francisco.corzana.unirioja.es> escreveu:
>
> Dear all,
> I am trying to run MD simulations with sander (AMBER14) with pseudocontact shifts as restraints. I get the following error:
>
> nameless reports error reading &pcshf
>
> I think the problem is related with “nme” and “nmpmc” flags in “pcs.in" file.
> I have realized that there is a mistake in amber manual: in the example the variable “nmpCM” is used instead of the correct one "nmpMC”
> I can get rid of the error message by removing the flag “nme” from pcs.in file. However, in this case, as no paramagnetic centers are defined, new errors messages appear.
> Any clue??
> Thank you very much in advance.
> Francisco
>
>
>
> This is my input file:
>
> […]
> And this is the pcs.in file:
>
> &pcshf
> nprot=1,
> nme=1,
^^^^^^
Apparently, this should be “nfe” instead:
From the pcshift.F90 source file:
namelist /pcshf/ nprot,nfe,obs,wt,iprot,tolpro,mltpro, &
optphi,opttet,optomg, &
opta1,opta2,optkon,nmpmc
There’s no “nme” in the namelist.
Gustavo.
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Received on Wed Mar 23 2016 - 07:00:04 PDT
