|
Dear Modeller users, I would like to ask for help on two problems: 1) I do not get log files after running optimization. I am certain that it is not a matter of them taking really long to be made because I have been using Modeller for 3 months now and I have not gotten a log file. I do however, get "pdb.ini" "pdb.rsr" and "pdb.D000001" (contains info on maximal shift, energy changes and gradients). 2) I have a series of molecules that I would like to apply the same constraints to, and then optimize. Is there a script I can use to optimize all the files in one go? Thanks in advance for the help, Abdullah Your E-mail and More On-the-Go. Get Windows Live Hotmail Free. Sign up now. |