Help with X-PLOR
Hi,
I have tried recently to do molecular dynamics with saving the trajectory.
I am getting the following error message:
%WRITEV-ERR: invalid logical unit
on three different versions of X-PLOR, under the LINUX and SUN OS
operating systems. I have been using the following dynamics statement.
dynamics verlet
trajectory=loop23_sol.dcd nsavv=10
nstep=$steps timestep=0.001 iasvel=maxwell firstt=$init_t
tcoupling=true tbath=$init_t nprint=25 iprfrq=0
rbuf=27
end
All other protocols (DG, SA) are working fine.
Please, could anybody point the mistake(s) I am making?
Yours,
==========================================================
Mr Mire Zloh |
School of Pharmacy | e-mail: mzloh -x- at -x- ulsop.ac.uk
29 Brunswick Square | Tel: + 44 171 753 5804
London WC1N 1AX | Fax: + 44 171 278 1939
==========================================================
"There are many paths leading to the top of Mount Fuji, but
there is only one summit ..."
"The Art of Peace" by Morihei Ueshiba
==========================================================