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? Thanks in advance. Srinivas. -- ********************************************* *J. Srinivasa Rao Post-doctoral Research Associate Computational Biophysics Group Department of Physics, Drexel University 3141 Chestnut St, Philadelphia, PA 19104 Ph: 215-895-1989 Web:http://jsrao.web.officelive.com/default.aspx* **********************************************
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