AMBER Archive (2003)

Subject: leap remove command

From: CUI, Guanglei (cuigl_at_morita.chem.sunysb.edu)
Date: Fri Mar 14 2003 - 16:19:12 CST


Dear amber users,
    I'm trying to create a solvated system in leap to match a previously
    created restart file. However, leap added two extra water molecules.
    Is there a way to safely delete them? I tried 'remove' command, but
    the following MD (a free energy perturbation) generated lots of
    vlimit warning. Any suggestions? Thanks in advance.

    regards,

-- 
Guanglei Cui
Dept. of Chemistry
SUNY at Stony Brook
Stony Brook, NY 11790