AMBER Archive (2006)

Subject: AMBER: how to include EXTRA POINTS in AMBER8

From: Rachel (comeonsos_at_googlemail.com)
Date: Mon Dec 04 2006 - 09:59:34 CST

Dear all,

I have been trying to include some massless extra points in my system,
however not successful, and the program kept complaining that 'vlimit
exceeded for step 0, vmax=infinity', I think sander couldn't recognize the
extra points as 'extra points'. What I wanted to build is a hydrogen
molecule model with 3 atoms, two hydrogen atoms and an extra point
in-between.

Can anyone tell me the basic procedures to implement extra points in AMBER8
please? e.g. which part of the the extra_pts.f file do I need to modify? are
there any other files I need to modify as well? do I need to recompile AMBER
after these modification? etc. I am really not good at programming :( Thank
you for your help in advance.

Best regards,
Rachel

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