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:
20ns MD
&cntrl
imin = 0, nmropt=2, irest = 1, ntx = 7,
ntb = 2, pres0 = 1.0, ntp = 1,
taup = 2.0,
cut = 8, ntr = 0,
ntc = 2, ntf = 2,
tempi = 300.0, temp0 = 300.0,
ntt = 2,
nstlim = 20000000, dt = 0.001,
ntpr = 1000, ntwx = 1000, ntwr = 1000
/
#
&wt type='REST', istep1=0,istep2=10000,value1=0.1,
value2=1.0, /
&wt type='END' /
LISTOUT=POUT
PCSHIFT=pcs.in
And this is the pcs.in file:
&pcshf
nprot=1,
nme=1,
nmpmc='FE',
optphi(1)=75.3082,
opttet(1)=-37.6177,
optomg(1)=-129.629,
opta1(1)=15.9301,
opta2(1)=5.489,
optkon=50,
iprot(1)=2125, obs(1)=-0.030, wt(1)=1.000, tolpro(1)=.500, mltpro(1)=1,
&end
--
Francisco Corzana
Departamento de Química
Complejo Científico-Tecnológico
Universidad de La Rioja
Madre de Dios, 51.
26006 Logroño (La Rioja) Spain
e-mail: francisco.corzana.unirioja.es<mailto:francisco.corzana.unirioja.es>
www.francisco-corzana.com<
http://www.francisco-corzana.com>
Tel +34941299632
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Mar 23 2016 - 02:00:04 PDT
