AMBER Archive (2004)

Subject: Re: AMBER: Build a H+ ion in Leap?

From: xinchen (xinchen_at_ic.sunysb.edu)
Date: Thu Feb 19 2004 - 14:19:20 CST

Thank you for your reply, I can saveamberparm ok before adding the H+
and even after adding Li+, Cl-. The code I used for definition of H+ is
same as in amber7/dat/leap/lib/ions94.cmd, except I changed Li to H. And
maybe it's a silly question, what is frcmod and how I can let H+ atom
type parallels in addAtomTypes in learprc's? Where I can find it? Thank
you so much in advance.

----- Original Message Follows -----
> > > saveamberparm x1 x1.top x1.crd
> > ...
> > Segmentation fault
>
> This is a bug in the program. You may be able to avoid it by
> making sure that the definition of the H+ atom type parallels
> that of Li+ (in frcmod and addAtomTypes as in the leaprc's).
>
> Also, can you saveamberparm ok before adding the H+?
>
> Bill
>
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