[gmx-users] construct electron density from file WANNIER_CENTER

Dear all, I am simulating a system with Gromacs/CPMD and have the output files WC_SPREAD and WANNIER_CENTER from CPMD. Now I need construct the electron density from them. Would some one please tell me how to do that? Thanks a lot in advance. The following is the content of file WC_SPREAD:

[gmx-users] ask help for Potential energy curve calculation

Dear all, Now I need use GROMACS/CPMD to calculate the potential energy curve for a molecular solved in liquid. Please see the related content of the CPMD_inp.tmpl and the output for the details. $ cat em.mdp title = AU cpp = /usr/bin/cpp constraints = al

[gmx-users] interface between Gromacs & CPMD

Dear All, When I try to simulate a QMMM problem with Gromacs/CPMD, the program will stop at the interface "INTERFACE| WAIT FOR CONTINUE-FILE" for all night long. The gromacs part cannot do its part to touch the QMCONTINUE file very well. Is it normal or problematic? Thanks a lot for your attenti

[gmx-users] Re: installation problem for MAC OS

ight be what you want :-) > > Cheers > /Per > > > 23 jan 2008 kl. 14.24 skrev Yunan Yan: > > > > > Dear all, > > > > I have difficulties when I try to > > install Gromacs 3.3.2 in my MAC OS. > > Please see the following for details. > > > &g

[gmx-users] installation problem for MAC OS

Dear all, I have difficulties when I try to install Gromacs 3.3.2 in my MAC OS. Please see the following for details. configuration: $ ./configure CC=icc CXX=icc F77=ifort --prefix=/Users/yunan/usr/local/Gromacs --with-qmmm-cpmd --with-fft=fftw3 CLAGS=-no-multibyte-chars CPP=/usr/bin/cpp Syst