Dear Fred, Please follow the instructions below to install Gromacs on your CentOS system without any other prerequisite.
https://centos.pkgs.org/7/epel-x86_64/gromacs-2018.8-1.el7.x86_64.rpm.html On Thu, 23 Jan, 2020, 4:51 pm Tanner, John J., <[email protected]> wrote: > Fred, > > You might want to review the literature on using MD to study diffusion of > O2/CO in myoglobin. > > Jack > > John J. Tanner > Professor of Biochemistry and Chemistry > Associate Chair of Biochemistry > Department of Biochemistry > University of Missouri > 117 Schweitzer Hall > 503 S College Avenue > Columbia, MO 65211 > Phone: 573-884-1280 > Email: [email protected] > http://faculty.missouri.edu/~tannerjj/tannergroup/tanner.html > Lab: Schlundt Annex rooms 3,6,9, 203B, 203C > Office: Schlundt Annex 203A > > On Jan 23, 2020, at 3:43 AM, Fred Vellieux <[email protected]> > wrote: > > Dear all, > > I need to run MD calculations in order to follow the trajectories of a > very small molecule inside a protein. From previous calculations (not MD) I > have starting positions for this small molecule that all seem in agreement > with a possible path of motion inside the protein. > > Now I need to access a MD program (without licensing costs). > > I've had a look at the software list provided in Wikipedia (and tried to > install the software, in succession, alas without success): > > cp2k - present for CentOS6 (with yum install ?) but appears to have > vanished for CentOS7; > > gromacs requires a gcc version I don't have (even after having compiled > and installed a suitable gcc version, cmake complains about the "old > version" and stops); > > NWChem is unhappy with the Python setup and doesn't compile. > > I don't know how to solve all these OS version, library, unsuitable binary > etc problems. In fact I don't know if any of these 3 software suites would > be suitable for what I have in mind. > > Hence would anyone know of a useful MD software suite that would be > suitable for my purpose and comes with statically linked binaries suitable > for Intel 64 (Linux) ? Just launch the executable and it runs, no questions > asked... > > Thank you, > > Fred. > > ######################################################################## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > > > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
