Dear Fred, Have you tried NAMD https://www.ks.uiuc.edu/Research/namd/
Abhik On Thu, Jan 23, 2020 at 9:43 AM Fred Vellieux <frederic.velli...@lf1.cuni.cz> 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
