On 8/5/12 12:16 PM, juanjuan0618 wrote:
I'm sorry to disturb you again.
The previous questions have been solved. I delete the [ atomtypes ]
description in the CO2.itp file and then the error is removed.
But I have another question to ask you, can you tell me the meaning of
molname, nrexcl, resnr and residue in the itp files, I read the manual, but
molname = molecule type name
nrexcl = number of bonds that determine exclusions
resnr = residue number
I could not understand the directions. What is the number of CO2's nrexcl?
And the other question is when running "mdrun", it prompts me
Fatal error:
More than one settle type.
Suggestion: change the least use settle constraints into 3 normal
constraints.
What should I do to solve this question?
You're using the SETTLE algorithm for both CO2 and water. You can't do that.
You should probably construct the CO2 molecule in a more robust way, i.e.:
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/vsites/index.html
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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