+ if (standardCompliantMode)
+ {
+ fprintf(out, "HEADER GROMACS SIMULATION BOX 01-JAN-00 0000\n");
+ fprintf(out,
+ "TITLE Gromacs simulation box\n"
+ "COMPND MOL_ID: 1; \n"
+ "COMPND 2 MOLECULE: GROMACS SIMULATION BOX; \n"
+ "COMPND 3 CHAIN: A; \n"
+ "SOURCE MOL_ID: 1;\n"
+ "SOURCE 2 SYNTHETIC\n"
+ "KEYWDS GROMACS\n"
+ "EXPDTA PURE PRODUCT OF COMPUTER SIMULATION\n"
+ "AUTHOR GROMACS\n"
+ "REVDAT 1 01-JAN-00 0000 0\n");
+ }
+ else
+ {
+ fprintf(out, "TITLE %s\n", (title && title[0]) ? title : gmx::bromacs().c_str());
+ }
+