Scanning potential energy research
try this link
http://www.cup.uni-muenchen.de/ch/compchem/geom/scan.html
http://joaquinbarroso.com/2010/04/19/pesscan/
Thank u so much Mohammad Alam.
I am sorry Mohammad Alam, If possible please send a sample .gjf file of any molecule with more number of atoms.
Thank you so much Mehboob and Alam, now I am able to scan dihedral angle. thank u so much
The reaction of APTES with salicylaldehyde in ethanol leads to the formation of imine compound yellow solid which is mention in literature, but I am not getting yellow solid I don't know why? when...
28 February 2021 2,955 2 View
I am working with TBE buffer and prepared 1% agarose gel. Previously it was taking around one hour to run but now two and half hours. I have increased the voltage from 90 to 110 but this also helped.
08 December 2020 7,416 5 View
I am working in the field of practical robotics since last five years and got acquainted with AI and ML recently. I know Python and learning AI and ML using python from different sources. I want...
24 October 2020 793 6 View
Can "Solar-UV-cellular-damage" be an effective method to disinfect water bodies against COVID-19 in countries with a hot climate?
10 May 2020 2,556 12 View
gmx mdrun -v -deffnm em Back Off! I just backed up em.log to ./em.log. Running on 1 node with total 8 cores, 16 logical cores Hardware detected: CPU info: Vendor: GenuineIntel Brand:...
11 March 2020 2,902 1 View
11 March 2020 5,239 3 View
I want to convert NetCDF file containing MODIS LAI data into ASCII file but not getting enough help from google search. if anybody is familiar with this, please give some inputs.. I am using R and...
18 February 2020 6,100 5 View
I am planning to develop a Human T cell line having the potential to kill OVA expressing tumor lines. Mostly we have to take out Tcells from OT1 mice which is expensive in overall cost. If I...
25 December 2019 3,417 2 View
I need some information regarding a suggestion for piezo linear amplifier/High voltage amplifier suitable to operate at a peak voltage of 500V/mm for piezo ceramic patches (Rectangular C-91)....
27 November 2019 8,466 8 View
We are trying to encapsulate vitamin-D in chitosan. Kindly suggest me the solubility of vitamin-D in ethanol and the simplest method to encapsulate vitamin-D. Thanks with regards
05 November 2019 9,341 1 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 2021 0 0 View
When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.
16 June 2021 0 0 View
effect of double bond on the flexibility of polymers
07 April 2021 0 0 View
I am writing to request some information for making polymer color flakes. I would appreciate the help.
17 March 2021 0 0 View
I am at the beginner level in drug design and drug discovery, and I am interested to learn more about this field. Which books are highly recommended to start from and gives me all essential...
02 March 2021 8,437 2 View
The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...
01 March 2021 2,272 4 View