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root/freemol/trunk/src/mengine/src/elj.c

#	Line 30 | Line 30
30
31		if (minim_values.iprint)
32		{
33	<	printf("\nVDW Terms - Lennard-Jones Potential\n");
34	<	printf("     At1   At2    Rik    Radius     Eps       Evdw\n");
33	>	fprintf(pcmlogfile,"\nVDW Terms - Lennard-Jones Potential\n");
34	>	fprintf(pcmlogfile,"     At1   At2    Rik    Radius     Eps       Evdw\n");
35		}
36		for (i=1; i < natom; i++)
37		{
#	Line 73 | Line 73
73		else
74		*evdw += e;
75		if (minim_values.iprint)
76	<	printf("VDW: %-4d - %-4d %-8.3f %-8.3f %-8.3f = %8.4f\n",ia, ib, sqrt(rik2),rv,eps,e);
76	>	fprintf(pcmlogfile,"VDW: %-4d - %-4d %-8.3f %-8.3f %-8.3f = %8.4f\n",ia, ib, sqrt(rik2),rv,eps,e);
77		}
78		}
79		}

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