On 5/16/12 8:05 AM, Lara Bunte wrote:
Hi
in my .rtp file I wrote in the [ atoms ] block
C2 CN1A 0.7481 1
but in the atomtypes.atp file I wrote
CN1A 12.01100
So I declared it. So what do you mean with "such an atom type doesn't exist"?
Neither of those actions constitutes what you need. Your atom name is C2, while
its type is CN1A. Apparently somewhere in the bonded parameters you've assigned
C2 as a type, which is wrong. You need to be using CN1A if adding a new bonded
parameter. The CN1A atom type already exists in the force field so you don't
need to do anything special.
Note for the future that in order to add a new atom type (if necessary), it
needs to have its parameters listed in ffbonded.itp. Mentioning it in the .rtp
and .atp files does not do much for you; it simply makes that atom type
accessible in the topology, but if it doesn't have parameters assigned, it is
useless.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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