Re: [gmx-users] GROMACS and SIMtoEXP
Thank you David, I realized my mistake and I need to be using number density when working with SIMtoEXP however, I was wondering if there is some script out there to easily convert my number density from gromacs to the compatible file format for SIMtoEXP. Regards, Sanim Rahman On Wed, Jun 21, 2017 at 2:02 AM, David van der Spoel wrote: > On 20/06/17 23:16, Sanim Rahman wrote: > >> Hello Everyone, >> >> I am interested in using the SIMtoEXP program to directly compare my >> simulation results to experimental values. The program only can process >> electron density profiles written as .dat and .sim files. >> >> Is anyone aware of scripts or GROMACS options that will allow me to output >> my electron density profile into a .dat or .sim file that can be processed >> by SIMtoEXP? >> >> Regards, >> Sanim Rahman >> >> You have the wrong program if you need electron densities. > > -- > David van der Spoel, Ph.D., Professor of Biology > Head of Department, Cell & Molecular Biology, Uppsala University. > Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205. > http://www.icm.uu.se > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/Support > /Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] GROMACS and SIMtoEXP
On 20/06/17 23:16, Sanim Rahman wrote: Hello Everyone, I am interested in using the SIMtoEXP program to directly compare my simulation results to experimental values. The program only can process electron density profiles written as .dat and .sim files. Is anyone aware of scripts or GROMACS options that will allow me to output my electron density profile into a .dat or .sim file that can be processed by SIMtoEXP? Regards, Sanim Rahman You have the wrong program if you need electron densities. -- David van der Spoel, Ph.D., Professor of Biology Head of Department, Cell & Molecular Biology, Uppsala University. Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205. http://www.icm.uu.se -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] GROMACS and SIMtoEXP
Hello Everyone, I am interested in using the SIMtoEXP program to directly compare my simulation results to experimental values. The program only can process electron density profiles written as .dat and .sim files. Is anyone aware of scripts or GROMACS options that will allow me to output my electron density profile into a .dat or .sim file that can be processed by SIMtoEXP? Regards, Sanim Rahman -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
