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/
