jampani srinivas wrote:
Hi,
I am trying to use two types of force fields for my system which has
protein and fullerene. i want to use OPLS for protein and ffG53a6 for
fullerene(as i don't have opls readily available for this). When i use
two itp files in #include section grompp does not allow me to do that
with the following error.
-------------------------------------------------------
Program grompp, VERSION 4.0.5
Source code file: topio.c, line: 430
Fatal error:
Syntax error - File ffG53a6.itp, line 6
Last line read:
' 1 1 no 1.0 1.0'
Found a second defaults directive.
-------------------------------------------------------
Chapter 5 in manual has information about using topology files but i am
not clear about using #define. Can anybody help me how to use opls for
protein and gromos for fullerene in the same system?
That will be a meaningless combination. The force fields use completely
different combination rules (and hence why you're getting the fatal error about
trying to use two different [defaults] sections) and are based on different
parameterization strategies. You need a self-consistent model and any attempt
to combine force fields in this way will not succeed.
-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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