AMBER Archive (2009)

Subject: Re: [AMBER] Modification of His

From: Bill Ross (
Date: Mon May 18 2009 - 15:06:16 CDT

> +--- Sp0 probably means a new atom type is involved
> +--- which needs to be added via addAtomTypes

In addition to fr4cmod and parm.dat info, leap keeps track of the
'bonding type' of atoms on its own via the addAtomTypes cmd. See
the leap config files for how this is handled. Ideally it should
be taken from the frcmod/parm.dat files. (Maybe this has been done
since I worked on leap, but this msg under the current circumstances
implies not.)


AMBER mailing list