wei yang wrote:
Hello all:
I'm trying 53a5 force field with different water models. I've run
into problems when trying to add ions to the system.
Specifically, when adding Na and Cl ions to a tip5p water model system.
Here's the error message that I got
-------------------------------------------------------
Program grompp, VERSION 3.3.1
Source code file: toppush.c, line: 1293
Fatal error:
No such moleculetype SOL
-------------------------------------------------------
I dont understand why it's complaining about no moleculetype SOL because
I've included tip5p.itp in my topology file. I searched the archive and
no one else seemed to have similar problems, so any help would be
appreciated. Thanks again
Have a look at the tip5p.itp file. It's for use with OPLS, not Gromos96. So
unless you've hacked it, grompp will be looking for opls_XXX atom types under
Gromos96, and that's a real recipe for failure.
-Justin
Wei Yang
------------------------------------------------------------------------
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
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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