Dead David,
Thank you for your answer. You are right -4 is the most relevant form. I
tried it with -nc -4, but problem persists.
sqm.out error is the next:
QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = -0.1228E+07 DeltaE = 0.6632E+02 DeltaP = 0.1034E+00 QMMM:
Smallest DeltaE = -0.5975E-01 DeltaP = 0.3941E+00 Step = 765
According to the parameters, yes, you are right that there is a data set
where you can find GTP prep. But the problem is based on I want to
convert this parameter to Gromacs topology file using acpype program.
But it fails in this step.
Do you have any suggestion about this?
Thank you.
Be regards,
Fernando
On Wed, 14 Nov 2012 12:30:27 -0500, David A Case wrote:
> On Wed, Nov 14, 2012, Fernando Mart??n Garc??a wrote:
>> I'm trying to obtain my ligand prep and frcmod files of GTP
>> following
>> this tutorial:
> (Aside: note that there are already GTP parameters in the contributed
parameter database)
>> Error: cannot run "/opt/amber12/bin/sqm -O -i sqm.in -o
>> sqm.out"
>> of bcc() in charge.c properly, exit
> You have to look at the sqm.out file to see what the error is. The charge
> depends on how many protons you have in the input file, but -4 is
probably the
> most relevant form.
> ...dac
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
==============================================
Fernando Martín García
Molecular Modelling Group - Lab 312.1
Molecular Biology Center "Severo Ochoa"
C/ NICOLáS CABRERA, 1.
UAM University. Cantoblanco, 28049 Madrid. Spain.
TEL: (+34) 91-196-4662 FAX: (+34) 91-196-4420
Web: http://fertoledo.wordpress.com/
==============================================
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Nov 15 2012 - 01:00:03 PST
