hello sir,<br>Thanks for your reply<br><br>initially i tried with v-rescale i am getting error..<br>now again i tried ..<br>when i tried my NVT by changing tcouple=V-rescale<br>i am getting the following error..<br><br><br>
<br>creating statusfile for 1 node...<br><b>ERROR: invalid enum 'V-rescale' for variable tcoupl, using 'No'</b><br>Next time use one of: 'No' 'Berendsen' 'Nose-Hoover' 'yes' 'Andersen' 'Andersen-interval'<br>
WARNING 1 [file nvt.mdp, line unknown]:<br> Unknown left-hand 'continuation' in parameter file<br><br>checking input for internal consistency...<br>calling cpp...<br>processing topology...<br>Generated 279 of the 1225 non-bonded parameter combinations<br>
Excluding 3 bonded neighbours for DRG 20<br>turning all bonds into constraints...<br>Excluding 2 bonded neighbours for SOL 32095<br>turning all bonds into constraints...<br>NOTE:<br> System has non-zero total charge: -6.000000e+01<br>
<br>processing coordinates...<br>double-checking input for internal consistency...<br>WARNING 2 [file "topol.top", line 44]:<br> For energy conservation with LINCS, lincs_iter should be 2 or larger.<br> You can safely ignore this if your system doesn't have any<br>
LINCS-constrained bonds;<br> for water molecules we normally use the analytical SETTLE algorithm<br> instead.<br>Setting gen_seed to 952010<br>Velocities were taken from a Maxwell distribution at 300 K<br><br>There were 2 warnings<br>
<br>-------------------------------------------------------<br>Program grompp, VERSION 3.3.3<br>Source code file: grompp.c, line: 1132<br><br>Fatal error:<br>There were 1 error(s) processing your input<br>-------------------------------------------------------<br>
<br><br><br><br><br><br>please help me with your answer..<br><br><br>Thanking you<br>