Dear support team: I'm trying to perform the structure determination of a peptide using explicit solvent following the script in the examples of the program to improve my results in a vacuum. But when I add the explicit solvent and finished the simulation a lot of violations that aren't in the vacuum simulation appeared. A lot of them are from terms of the force field like bonds and dihedrals.
Do you have any suggestions for this case? Is there a better explicit solvent protocol to use in this case? Thanks in advance, Rafael RodrÃguez RodrÃguez University of Havana ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
