bharat gupta wrote:
Hi,
In addition to my last mail, I am also getting another error during the
minimization step. I made the changes in em_real.mdp file for my sytem
but its showing the error that "ource code file: readir.c, line: 1316
Fatal error:
Group PTR not found in indexfile.
"
I'm guessing you failed to follow step 5 here:
http://www.gromacs.org/Documentation/How-tos/Adding_a_Residue_to_a_Force_Field
also the charge on the system now is 8 .... pls help
Take another look at the screen output regarding net charge before adding ions.
I suspect you're missing an exponent. But I'd echo what Mark has said -
always provide real output directly copied from the screen, or else we're left
to our suspicions and guesses, which ends up wasting everyone's time.
-Justin
--
========================================
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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