Anushree Tripathi wrote:
Yes I m using 4.0.7 version.so for that how could I change the name
accordingly.
Check ions.itp and use the names required by your chosen force field.
-Justin
On Sat, Nov 5, 2011 at 1:37 AM, Justin A. Lemkul <jalem...@vt.edu
<mailto:jalem...@vt.edu>> wrote:
Anushree Tripathi wrote:
when i run the given command i.e,
grompp -f minim.mdp -c 1AKI_solv_ions.gro -p topol.top -o em.tpr
It is showing fatal error:No such molecule type NA.
How could I troubleshoot this problem?
Ion naming is listed in ions.itp - the "NA" name works for all force
fields in the Gromacs 4.5.x series. Older versions had force
field-specific naming so you will have to change the name
accordingly if you're using one of these versions.
-Justin
--
==============================__==========
Justin A. Lemkul
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Virginia Tech
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========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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