Hi Fred.. As an alternative, not mentioned yet, you can use NAMD ( https://www.ks.uiuc.edu/Research/namd/). If I remember correctly it accepts the charmm force fields. I think the documentation is way better... they also have a mailing list ... As a plus... you can download a 'full' version without problems.
El vie, 21 de may. de 2021 a la(s) 06:50, Fred Vellieux ( [email protected]) escribió: > Hi folks, > > Sorry about the non-ccp4 question. I don't know where to ask. > > I have to perform MD simulations but I am totally on my own here. The > one program that appears to be free (in terms of license) seems to be > CHARMM. GROMACS (testing with the examples found in the internet) did > not work in my hands so I forget about that. > > Charmm somehow looks similar to a program I used to work with, X-PLOR. > However I haven't found a manual similar to the old XPLOR manual nor a > web site that can generate the input files as was the case for X-PLOR. > Neither did I find anywhere a flow chart allowing me to know which steps > to be performed and in what order. > > Hence: does anyone know of an X-PLOR to CHARMM dictionary ? Or a CHARMM > bulletin board similar to CCP4BB ? > > Just to give an example using the CHARMM setup.inp file for a protein > that has an "ACE" cap at the N-terminus: fails. It complains about the > ACE cap. Removing the cap solves that problem but then CHARMM fails > because of "HIS". If CHARMM fails because it doesn't like any > amino-acids then I don't know how I can use the program. But still I'd > like to use it because I have to. > > Thanks, > > Fred. > > -- > MedChem, 1st F. Medicine, Charles University > BIOCEV, Vestec, Czech Republic > > ######################################################################## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
