VMD-L Mailing List

From: sunyeping (sunyeping_at_aliyun.com)
Date: Sat Aug 30 2014 - 10:19:03 CDT

Dear all, I am using g_anaeig to calculate entropy from the MD trajectory. Firstly I got eigenvec.trr by g_covar command, and then used the following command: g_anaeig -s md_0_1.tpr -v eigenvec.trr -b 0 -e 225 -n index.ind -entropy However, I didn't got the entropy values. The output was:.......... ...........eigval[1090] = -1.44331 eigval[1093] = -1.35067 eigval[1096] = -1.02231 eigval[1099] = -0.962267 eigval[1102] = -1.02198 eigval[1105] = -0.775765 eigval[1108] = -0.51662 eigval[1111] = -0.542334 eigval[1114] = -0.431655 eigval[1117] = -0.163827 eigval[1120] = -0.00552675 The Entropy due to the Quasi Harmonic approximation is inf J/mol K The Entropy due to the Schlitter formula is nan J/mol K Reading file md_0_1.tpr, VERSION 5.0-dev (single precision) Reading file md_0_1.tpr, VERSION 5.0-dev (single precision) 1 eigenvectors selected for output: 1 Could you tell why why the entropy cannot be calculate properly? Best regards.. Yeping