AMBER Archive (2004)

Subject: AMBER: XLeap: head/tail and frcmod

From: L Jin (s0344557_at_sms.ed.ac.uk)
Date: Mon Apr 12 2004 - 06:35:47 CDT

Dear all,

I have a question about xleap. we can set head/tail atoms for the unit. What if
one unit does not have a head/tail atom? It seems that this head/tail missing
unit just could not be sequenced/combined with other normal units. Will this
lack affect other parameters or calculations with sander?

Another quesiton about loading parameters.S-P.dat is a frcmod I used to modify
the force field. When I loaded it together with parm99 leap gave me the
following message:

Loading parameters: /usr/progs/amber/dat/leap/parm/S-P.dat
Reading force field mod type file (frcmod)
Unknown keyword: SO 32. in parameter file.

But actually this seemed not affect any parm saving or editing. I do not know
why this happened and how can I modify it? Thanks a lot in advance.

Lan
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